N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313357) has the molecular formula C38H32ClN3O4S and a molecular weight of 662.21 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19313357
Molecular Formula	C38H32ClN3O4S
Molecular Weight	662.21 g/mol
Exact Mass	661.18
IUPAC Name	N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl
InChI	InChI=1S/C38H32ClN3O4S/c1-25-12-9-10-17-28(25)22-33(42-36(43)27-15-7-4-8-16-27)37(44)40-29-18-11-19-31(23-29)47-35(26-13-5-3-6-14-26)38(45)41-30-20-21-34(46-2)32(39)24-30/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-22-
InChIKey	KJZIMAPQWQPINK-NVMPUMLXSA-N
XLogP	8.54
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313357) is N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl.

What is the InChIKey of N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KJZIMAPQWQPINK-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H32ClN3O4S/c1-25-12-9-10-17-28(25)22-33(42-36(43)27-15-7-4-8-16-27)37(44)40-29-18-11-19-31(23-29)47-35(26-13-5-3-6-14-26)38(45)41-30-20-21-34(46-2)32(39)24-30/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-22-.

What are the key properties of N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 662.21 g/mol, XLogP of 8.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).