ContaminantDB: Sematilide monohydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:56:05 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020228

Identification

Common Name

Sematilide monohydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sematilide	MeSH
CK-1752a	ChEMBL
Sematilide HCL	ChEMBL
N-[2-(diethylamino)Ethyl]-4-(methanesulphonamido)benzamide;hydrochloride	Generator
3'-(3-oxo-11 beta,17-Dihydroxy-4-androstene-17 alpha- yl)propionic acid lactone	MeSH
N-[2-(Diethylamino)ethyl]-4-methanesulphonamidobenzamide hydrochloride	Generator

Chemical Formula

C₁₄H₂₄ClN₃O₃S

Average Molecular Mass

349.870 g/mol

Monoisotopic Mass

349.123 g/mol

CAS Registry Number

101526-62-9

IUPAC Name

N-[2-(diethylamino)ethyl]-4-methanesulfonamidobenzamide hydrochloride

Traditional Name

sematilide hydrochloride

SMILES

Cl.CCN(CC)CCNC(=O)C1=CC=C(NS(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C14H23N3O3S.ClH/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20;/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18);1H

InChI Key

OKXAJGDKHKNFAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Benzamide
Benzoic acid or derivatives
Benzoyl
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Organosulfonic acid or derivatives
Sulfonyl
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Hydrochloride
Organic nitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.31 g/L	ALOGPS
logP	1.76	ALOGPS
logP	-0.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.23 m³·mol⁻¹	ChemAxon
Polarizability	34.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0udi-0009000000-71c7dcdc5b7db91392bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-71c7dcdc5b7db91392bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0009000000-71c7dcdc5b7db91392bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-93f99f4e9104c47291fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-93f99f4e9104c47291fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0009000000-93f99f4e9104c47291fd	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

58504

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

Sematilide monohydrochloride (CHEM020228)

Structure for CHEM020228: Sematilide monohydrochloride