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

C36H27ClN4O5S — CID 19306394

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

N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306394) has the molecular formula C36H27ClN4O5S and a molecular weight of 663.16 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306394
• Molecular Formula: C36H27ClN4O5S
• Molecular Weight: 663.16 g/mol
• Exact Mass: 662.14
• IUPAC Name: N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)c1)/C(=C\c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
• InChI: InChI=1S/C36H27ClN4O5S/c37-27-16-9-17-28(22-27)39-36(44)33(24-11-3-1-4-12-24)47-30-19-10-18-29(23-30)38-35(43)31(40-34(42)25-13-5-2-6-14-25)21-26-15-7-8-20-32(26)41(45)46/h1-23,33H,(H,38,43)(H,39,44)(H,40,42)/b31-21+
• InChIKey: AKDIQNILSYTQIL-NJZRLIGZSA-N
• XLogP: 8.13
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.16
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306394) is N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2)c2ccccc2)c1)/C(=C\c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1.

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

The InChIKey is AKDIQNILSYTQIL-NJZRLIGZSA-N. The full InChI is InChI=1S/C36H27ClN4O5S/c37-27-16-9-17-28(22-27)39-36(44)33(24-11-3-1-4-12-24)47-30-19-10-18-29(23-30)38-35(43)31(40-34(42)25-13-5-2-6-14-25)21-26-15-7-8-20-32(26)41(45)46/h1-23,33H,(H,38,43)(H,39,44)(H,40,42)/b31-21+.

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

N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 663.16 g/mol, XLogP of 8.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).