N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H32N4O5S — CID 19313636

About N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313636) has the molecular formula C38H32N4O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313636
• Molecular Formula: C38H32N4O5S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.21
• IUPAC Name: N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c3ccccc3)c2)c1
• InChI: InChI=1S/C38H32N4O5S/c1-25-11-9-12-27(21-25)22-34(41-36(43)29-15-7-4-8-16-29)37(44)39-30-17-10-18-32(23-30)48-35(28-13-5-3-6-14-28)38(45)40-33-24-31(42(46)47)20-19-26(33)2/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b34-22+
• InChIKey: RKOSLYKXXURKQF-PPOKSSTKSA-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-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313636) is N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c3ccccc3)c2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RKOSLYKXXURKQF-PPOKSSTKSA-N. The full InChI is InChI=1S/C38H32N4O5S/c1-25-11-9-12-27(21-25)22-34(41-36(43)29-15-7-4-8-16-29)37(44)39-30-17-10-18-32(23-30)48-35(28-13-5-3-6-14-28)38(45)40-33-24-31(42(46)47)20-19-26(33)2/h3-24,35H,1-2H3,(H,39,44)(H,40,45)(H,41,43)/b34-22+.

What are the key properties of N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-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-[(E)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).