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

C37H29ClN4O6S — CID 19311917

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

N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311917) has the molecular formula C37H29ClN4O6S and a molecular weight of 693.18 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311917
• Molecular Formula: C37H29ClN4O6S
• Molecular Weight: 693.18 g/mol
• Exact Mass: 692.15
• IUPAC Name: N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C37H29ClN4O6S/c1-48-33-20-17-28(23-31(33)38)40-37(45)34(25-9-4-2-5-10-25)49-30-14-8-13-27(22-30)39-36(44)32(41-35(43)26-11-6-3-7-12-26)21-24-15-18-29(19-16-24)42(46)47/h2-23,34H,1H3,(H,39,44)(H,40,45)(H,41,43)/b32-21+
• InChIKey: QCPJGVLFKNZHGM-RUMWWMSVSA-N
• XLogP: 8.14
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.18
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311917) is N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl.

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

The InChIKey is QCPJGVLFKNZHGM-RUMWWMSVSA-N. The full InChI is InChI=1S/C37H29ClN4O6S/c1-48-33-20-17-28(23-31(33)38)40-37(45)34(25-9-4-2-5-10-25)49-30-14-8-13-27(22-30)39-36(44)32(41-35(43)26-11-6-3-7-12-26)21-24-15-18-29(19-16-24)42(46)47/h2-23,34H,1H3,(H,39,44)(H,40,45)(H,41,43)/b32-21+.

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

N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 693.18 g/mol, XLogP of 8.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).