4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide

C22H18ClNO3S — CID 164991541

IUPAC4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C22H18ClNO3S/c1-16-5-7-17(8-6-16)9-14-22(25)18-3-2-4-20(15-18)24-28(26,27)21-12-10-19(23)11-13-21/h2-15,24H,1H3/b14-9+
InChIKeyIIJPNDWQQCRCPJ-NTEUORMPSA-N
MW411.91 g/mol
LogP5.35
Rot. Bonds6

About 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide

4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 164991541) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID164991541
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C22H18ClNO3S/c1-16-5-7-17(8-6-16)9-14-22(25)18-3-2-4-20(15-18)24-28(26,27)21-12-10-19(23)11-13-21/h2-15,24H,1H3/b14-9+
InChIKeyIIJPNDWQQCRCPJ-NTEUORMPSA-N
XLogP5.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid
CID 673258
4-hydroxy-N-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660328
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
CID 11145237
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
CID 45028633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 164991541) is 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide is Cc1ccc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is IIJPNDWQQCRCPJ-NTEUORMPSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-16-5-7-17(8-6-16)9-14-22(25)18-3-2-4-20(15-18)24-28(26,27)21-12-10-19(23)11-13-21/h2-15,24H,1H3/b14-9+.
What are the key properties of 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 411.91 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164991541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).