N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H28ClN3O3S — CID 21384025

IUPACN-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H28ClN3O3S/c1-21-9-8-10-22(2)30(21)36-29(37)20-40-26-17-15-25(16-18-26)34-32(39)28(19-24-13-6-7-14-27(24)33)35-31(38)23-11-4-3-5-12-23/h3-19H,20H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)/b28-19-
InChIKeyLUBURXPTWWVUET-USHMODERSA-N
MW570.11 g/mol
LogP7.10
Rot. Bonds9

About N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384025) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384025
Molecular FormulaC32H28ClN3O3S
Molecular Weight570.11 g/mol
Exact Mass569.15
IUPAC NameN-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H28ClN3O3S/c1-21-9-8-10-22(2)30(21)36-29(37)20-40-26-17-15-25(16-18-26)34-32(39)28(19-24-13-6-7-14-27(24)33)35-31(38)23-11-4-3-5-12-23/h3-19H,20H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)/b28-19-
InChIKeyLUBURXPTWWVUET-USHMODERSA-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'}

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Related Compounds

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384037
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22189679
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386125
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713763
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188370
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19305410
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306282
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193246
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783221

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21384025) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(C)c1NC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LUBURXPTWWVUET-USHMODERSA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c1-21-9-8-10-22(2)30(21)36-29(37)20-40-26-17-15-25(16-18-26)34-32(39)28(19-24-13-6-7-14-27(24)33)35-31(38)23-11-4-3-5-12-23/h3-19H,20H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)/b28-19-.
What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2,6-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-(2-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).