ContaminantDB: 2-(4-(3-(4-chlorophenyl)-4,5-dihydropyrazolyl)phenylsulfonyl)ethyldimethylammonium

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:33:40 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044773

Identification

Common Name

2-(4-(3-(4-chlorophenyl)-4,5-dihydropyrazolyl)phenylsulfonyl)ethyldimethylammonium

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-{4-[3-(4-chlorophenyl)-4,5-dihydro-3H-pyrazol-3-yl]benzenesulphonyl}ethyl)dimethylamine	Generator

Chemical Formula

C₁₉H₂₂ClN₃O₂S

Average Molecular Mass

391.910 g/mol

Monoisotopic Mass

391.112 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-{4-[3-(4-chlorophenyl)-4,5-dihydro-3H-pyrazol-3-yl]benzenesulfonyl}ethyl)dimethylamine

Traditional Name

(2-{4-[3-(4-chlorophenyl)-4,5-dihydropyrazol-3-yl]benzenesulfonyl}ethyl)dimethylamine

SMILES

CN(C)CCS(=O)(=O)C1=CC=C(C=C1)C1(CCN=N1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H22ClN3O2S/c1-23(2)13-14-26(24,25)18-9-5-16(6-10-18)19(11-12-21-22-19)15-3-7-17(20)8-4-15/h3-10H,11-14H2,1-2H3

InChI Key

ZHLQEOGNEXZVOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Sulfone
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Amine
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
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	0.0036 g/L	ALOGPS
logP	4.69	ALOGPS
logP	2.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.22	ChemAxon
pKa (Strongest Basic)	6.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.01 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0109000000-ee49b43c7d6c449aff50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9013000000-0129b81d7849d6dc4e7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9050000000-438f28571173b0e2d86b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-16c96f576e242b9e09cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xu-1229000000-d377eb95daa0de00c6b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9332000000-e5e60649e19cca8e7209	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

Not Available

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

2-(4-(3-(4-chlorophenyl)-4,5-dihydropyrazolyl)phenylsulfonyl)ethyldimethylammonium (CHEM044773)

Structure for CHEM044773: 2-(4-(3-(4-chlorophenyl)-4,5-dihydropyrazolyl)phenylsulfonyl)ethyldimethylammonium