N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H29Cl2N3O3S — CID 19305534

About N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305534) has the molecular formula C37H29Cl2N3O3S and a molecular weight of 666.63 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305534
• Molecular Formula: C37H29Cl2N3O3S
• Molecular Weight: 666.63 g/mol
• Exact Mass: 665.13
• IUPAC Name: N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C37H29Cl2N3O3S/c1-24-19-20-29(23-32(24)39)41-37(45)34(25-11-4-2-5-12-25)46-30-17-10-16-28(22-30)40-36(44)33(21-27-15-8-9-18-31(27)38)42-35(43)26-13-6-3-7-14-26/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b33-21+
• InChIKey: XRXWZBSZUGUTOS-QNKGDIEWSA-N
• XLogP: 9.18
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305534) is N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl.

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

The InChIKey is XRXWZBSZUGUTOS-QNKGDIEWSA-N. The full InChI is InChI=1S/C37H29Cl2N3O3S/c1-24-19-20-29(23-32(24)39)41-37(45)34(25-11-4-2-5-12-25)46-30-17-10-16-28(22-30)40-36(44)33(21-27-15-8-9-18-31(27)38)42-35(43)26-13-6-3-7-14-26/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b33-21+.

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

N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 666.63 g/mol, XLogP of 9.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).