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

C32H27N5O6S — CID 21384676

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

N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384676) has the molecular formula C32H27N5O6S and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384676
• Molecular Formula: C32H27N5O6S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.17
• IUPAC Name: N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H27N5O6S/c1-21(38)33-24-11-13-25(14-12-24)34-30(39)20-44-27-17-15-26(16-18-27)35-32(41)28(36-31(40)22-7-3-2-4-8-22)19-23-9-5-6-10-29(23)37(42)43/h2-19H,20H2,1H3,(H,33,38)(H,34,39)(H,35,41)(H,36,40)/b28-19-
• InChIKey: JSOLMERTDXHBPB-USHMODERSA-N
• XLogP: 5.69
• TPSA: 159.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
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-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384676) is N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)Nc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(=O)c3ccccc3)cc2)cc1.

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

The InChIKey is JSOLMERTDXHBPB-USHMODERSA-N. The full InChI is InChI=1S/C32H27N5O6S/c1-21(38)33-24-11-13-25(14-12-24)34-30(39)20-44-27-17-15-26(16-18-27)35-32(41)28(36-31(40)22-7-3-2-4-8-22)19-23-9-5-6-10-29(23)37(42)43/h2-19H,20H2,1H3,(H,33,38)(H,34,39)(H,35,41)(H,36,40)/b28-19-.

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

N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 609.66 g/mol, XLogP of 5.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).