ContaminantDB: Sultopride hydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:58:32 UTC

Update Date

2016-11-09 01:16:10 UTC

Accession Number

CHEM020279

Identification

Common Name

Sultopride hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sultopride monohydrochloride	Kegg
Barnetil	Kegg
Sultropride chlorhydric acid	Generator
N-[(1-Ethylpyrrolidin-1-ium-2-yl)methyl]-5-ethylsulphonyl-2-methoxybenzamide;chloride	Generator
5-(Ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidate hydrochloride	Generator
5-(Ethanesulphonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidate hydrochloride	Generator
5-(Ethanesulphonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidic acid hydrochloride	Generator

Chemical Formula

C₁₇H₂₇ClN₂O₄S

Average Molecular Mass

390.920 g/mol

Monoisotopic Mass

390.138 g/mol

CAS Registry Number

23694-17-9

IUPAC Name

5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzene-1-carboximidic acid hydrochloride

Traditional Name

sultopride hydrochloride

SMILES

Cl.CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)S(=O)(=O)CC

InChI Identifier

InChI=1S/C17H26N2O4S.ClH/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20);1H

InChI Key

IGOWMQPOGQYFFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
N-alkylpyrrolidine
Pyrrolidine
Sulfone
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Organic chloride salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic salt
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	1.86	ALOGPS
logP	0.91	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.19	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.67 m³·mol⁻¹	ChemAxon
Polarizability	38.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-608871f97bee83f29903	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-608871f97bee83f29903	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009000000-608871f97bee83f29903	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-94639e1995335db4f758	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-94639e1995335db4f758	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-94639e1995335db4f758	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

41485

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sultopride hydrochloride (CHEM020279)

Structure for CHEM020279: Sultopride hydrochloride