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

C31H25ClN2O4S — CID 22783238

IUPACN-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C31H25ClN2O4S/c1-38-26-12-6-10-23(19-26)29(35)20-39-27-15-13-25(14-16-27)33-31(37)28(18-21-7-5-11-24(32)17-21)34-30(36)22-8-3-2-4-9-22/h2-19H,20H2,1H3,(H,33,37)(H,34,36)/b28-18-
InChIKeyRILUSVABGRCTLL-VEILYXNESA-N
MW557.07 g/mol
LogP6.73
Rot. Bonds10

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

N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783238) has the molecular formula C31H25ClN2O4S and a molecular weight of 557.07 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783238
Molecular FormulaC31H25ClN2O4S
Molecular Weight557.07 g/mol
Exact Mass556.12
IUPAC NameN-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C31H25ClN2O4S/c1-38-26-12-6-10-23(19-26)29(35)20-39-27-15-13-25(14-16-27)33-31(37)28(18-21-7-5-11-24(32)17-21)34-30(36)22-8-3-2-4-9-22/h2-19H,20H2,1H3,(H,33,37)(H,34,36)/b28-18-
InChIKeyRILUSVABGRCTLL-VEILYXNESA-N
XLogP6.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783425
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783313
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783429
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305708
N-[(Z)-3-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783396
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186903
N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186940
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301355
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193348
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186972

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783238) is N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RILUSVABGRCTLL-VEILYXNESA-N. The full InChI is InChI=1S/C31H25ClN2O4S/c1-38-26-12-6-10-23(19-26)29(35)20-39-27-15-13-25(14-16-27)33-31(37)28(18-21-7-5-11-24(32)17-21)34-30(36)22-8-3-2-4-9-22/h2-19H,20H2,1H3,(H,33,37)(H,34,36)/b28-18-.
What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 557.07 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).