N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H28ClN3O3S — CID 19305976

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc1C
InChIInChI=1S/C32H28ClN3O3S/c1-21-11-16-27(17-22(21)2)34-30(37)20-40-28-10-6-9-26(19-28)35-32(39)29(18-23-12-14-25(33)15-13-23)36-31(38)24-7-4-3-5-8-24/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-18-
InChIKeyAWHFPNWFHQMGML-MIXAMLLLSA-N
MW570.11 g/mol
LogP7.10
Rot. Bonds9

About N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305976) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19305976
Molecular FormulaC32H28ClN3O3S
Molecular Weight570.11 g/mol
Exact Mass569.15
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc1C
InChIInChI=1S/C32H28ClN3O3S/c1-21-11-16-27(17-22(21)2)34-30(37)20-40-28-10-6-9-26(19-28)35-32(39)29(18-23-12-14-25(33)15-13-23)36-31(38)24-7-4-3-5-8-24/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-18-
InChIKeyAWHFPNWFHQMGML-MIXAMLLLSA-N
XLogP7.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide 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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306840
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19313785
N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306017
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19306024
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312299
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310621
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305976) is N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc1C.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AWHFPNWFHQMGML-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c1-21-11-16-27(17-22(21)2)34-30(37)20-40-28-10-6-9-26(19-28)35-32(39)29(18-23-12-14-25(33)15-13-23)36-31(38)24-7-4-3-5-8-24/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-18-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 570.11 g/mol, XLogP of 7.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).