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

C32H28N4O6S — CID 22188544

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

N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188544) has the molecular formula C32H28N4O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22188544
• Molecular Formula: C32H28N4O6S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H28N4O6S/c1-21(30(37)34-27-10-6-7-11-29(27)42-2)43-26-18-14-24(15-19-26)33-32(39)28(35-31(38)23-8-4-3-5-9-23)20-22-12-16-25(17-13-22)36(40)41/h3-21H,1-2H3,(H,33,39)(H,34,37)(H,35,38)/b28-20-
• InChIKey: MIDBMCDAUMGWRY-RRAHZORUSA-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-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22188544) is N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1.

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

The InChIKey is MIDBMCDAUMGWRY-RRAHZORUSA-N. The full InChI is InChI=1S/C32H28N4O6S/c1-21(30(37)34-27-10-6-7-11-29(27)42-2)43-26-18-14-24(15-19-26)33-32(39)28(35-31(38)23-8-4-3-5-9-23)20-22-12-16-25(17-13-22)36(40)41/h3-21H,1-2H3,(H,33,39)(H,34,37)(H,35,38)/b28-20-.

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

N-[(Z)-3-[4-[1-(2-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-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).