N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H32N4O5S — CID 21384707

About N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384707) has the molecular formula C38H32N4O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384707
• Molecular Formula: C38H32N4O5S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.21
• IUPAC Name: N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)c2ccccc2)cc1C
• InChI: InChI=1S/C38H32N4O5S/c1-25-17-18-31(23-26(25)2)40-38(45)35(27-11-5-3-6-12-27)48-32-21-19-30(20-22-32)39-37(44)33(41-36(43)28-13-7-4-8-14-28)24-29-15-9-10-16-34(29)42(46)47/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b33-24-
• InChIKey: XUNXXXJYSKHRSI-GIBOGKFOSA-N
• XLogP: 8.09
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	8.09
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-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384707) is N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)c2ccccc2)cc1C.

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

The InChIKey is XUNXXXJYSKHRSI-GIBOGKFOSA-N. The full InChI is InChI=1S/C38H32N4O5S/c1-25-17-18-31(23-26(25)2)40-38(45)35(27-11-5-3-6-12-27)48-32-21-19-30(20-22-32)39-37(44)33(41-36(43)28-13-7-4-8-14-28)24-29-15-9-10-16-34(29)42(46)47/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b33-24-.

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

N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 656.76 g/mol, XLogP of 8.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).