N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H28N4O6S — CID 19308883

About N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308883) has the molecular formula C32H28N4O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308883
• Molecular Formula: C32H28N4O6S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c2)cc1
• InChI: InChI=1S/C32H28N4O6S/c1-21-17-25(36(40)41)13-16-28(21)34-30(37)20-43-27-10-6-9-24(19-27)33-32(39)29(18-22-11-14-26(42-2)15-12-22)35-31(38)23-7-4-3-5-8-23/h3-19H,20H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/b29-18+
• InChIKey: IUJYQDLPGLKFNM-RDRPBHBLSA-N
• XLogP: 6.05
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	6.05
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)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19308883) is N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IUJYQDLPGLKFNM-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H28N4O6S/c1-21-17-25(36(40)41)13-16-28(21)34-30(37)20-43-27-10-6-9-24(19-27)33-32(39)29(18-22-11-14-26(42-2)15-12-22)35-31(38)23-7-4-3-5-8-23/h3-19H,20H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/b29-18+.

What are the key properties of N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 596.67 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).