N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H27ClN4O5S — CID 21384385

About N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384385) has the molecular formula C32H27ClN4O5S and a molecular weight of 615.11 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384385
• Molecular Formula: C32H27ClN4O5S
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.14
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H27ClN4O5S/c1-20-8-15-26(37(41)42)19-28(20)35-30(38)21(2)43-27-16-13-25(14-17-27)34-32(40)29(18-22-9-11-24(33)12-10-22)36-31(39)23-6-4-3-5-7-23/h3-19,21H,1-2H3,(H,34,40)(H,35,38)(H,36,39)/b29-18-
• InChIKey: GPYNILLVQHTSJB-MIXAMLLLSA-N
• XLogP: 7.09
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	7.09
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)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21384385) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GPYNILLVQHTSJB-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H27ClN4O5S/c1-20-8-15-26(37(41)42)19-28(20)35-30(38)21(2)43-27-16-13-25(14-17-27)34-32(40)29(18-22-9-11-24(33)12-10-22)36-31(39)23-6-4-3-5-7-23/h3-19,21H,1-2H3,(H,34,40)(H,35,38)(H,36,39)/b29-18-.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 615.11 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).