N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C32H28N4O5S — CID 21383544

About N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 21383544) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 21383544
• Molecular Formula: C32H28N4O5S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H28N4O5S/c1-21-19-26(36(40)41)15-18-28(21)34-30(37)22(2)42-27-16-13-25(14-17-27)33-32(39)29(20-23-9-5-3-6-10-23)35-31(38)24-11-7-4-8-12-24/h3-20,22H,1-2H3,(H,33,39)(H,34,37)(H,35,38)/b29-20-
• InChIKey: FVOHMUSQWJPNIB-BRPDVVIDSA-N
• XLogP: 6.43
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	6.43
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-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 21383544) is N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is FVOHMUSQWJPNIB-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-21-19-26(36(40)41)15-18-28(21)34-30(37)22(2)42-27-16-13-25(14-17-27)33-32(39)29(20-23-9-5-3-6-10-23)35-31(38)24-11-7-4-8-12-24/h3-20,22H,1-2H3,(H,33,39)(H,34,37)(H,35,38)/b29-20-.

What are the key properties of N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 580.67 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).