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

C32H28N4O6S — CID 19311685

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

N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311685) has the molecular formula C32H28N4O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311685
• Molecular Formula: C32H28N4O6S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C32H28N4O6S/c1-21(30(37)33-24-13-17-27(42-2)18-14-24)43-28-10-6-9-25(20-28)34-32(39)29(35-31(38)23-7-4-3-5-8-23)19-22-11-15-26(16-12-22)36(40)41/h3-21H,1-2H3,(H,33,37)(H,34,39)(H,35,38)/b29-19+
• InChIKey: YXBHPTJPGIJHNZ-VUTHCHCSSA-N
• XLogP: 6.13
• 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	6.13
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-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311685) is N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)cc1.

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

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

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

N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 596.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).