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

C32H27FN4O5S — CID 19310252

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

N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310252) has the molecular formula C32H27FN4O5S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310252
• Molecular Formula: C32H27FN4O5S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-[3-[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)Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H27FN4O5S/c1-20-15-16-25(37(41)42)19-28(20)35-30(38)21(2)43-26-13-8-12-24(18-26)34-32(40)29(17-23-11-6-7-14-27(23)33)36-31(39)22-9-4-3-5-10-22/h3-19,21H,1-2H3,(H,34,40)(H,35,38)(H,36,39)/b29-17-
• InChIKey: UEGSKGKSHMWIJD-RHANQZHGSA-N
• XLogP: 6.57
• 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	598.66
LogP ≤ 5	6.57
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-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19310252) is N-[(Z)-1-(2-fluorophenyl)-3-[3-[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-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-[3-[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)Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1.

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

The InChIKey is UEGSKGKSHMWIJD-RHANQZHGSA-N. The full InChI is InChI=1S/C32H27FN4O5S/c1-20-15-16-25(37(41)42)19-28(20)35-30(38)21(2)43-26-13-8-12-24(18-26)34-32(40)29(17-23-11-6-7-14-27(23)33)36-31(39)22-9-4-3-5-10-22/h3-19,21H,1-2H3,(H,34,40)(H,35,38)(H,36,39)/b29-17-.

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

N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 598.66 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).