N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H22ClF3N4O5S — CID 21384644

About N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384644) has the molecular formula C31H22ClF3N4O5S and a molecular weight of 655.05 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384644
• Molecular Formula: C31H22ClF3N4O5S
• Molecular Weight: 655.05 g/mol
• Exact Mass: 654.10
• IUPAC Name: N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C31H22ClF3N4O5S/c32-24-15-10-21(31(33,34)35)17-25(24)37-28(40)18-45-23-13-11-22(12-14-23)36-30(42)26(38-29(41)19-6-2-1-3-7-19)16-20-8-4-5-9-27(20)39(43)44/h1-17H,18H2,(H,36,42)(H,37,40)(H,38,41)/b26-16-
• InChIKey: LYKRSRZUHKVMIM-QQXSKIMKSA-N
• XLogP: 7.41
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.05
LogP ≤ 5	7.41
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-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384644) is N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LYKRSRZUHKVMIM-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H22ClF3N4O5S/c32-24-15-10-21(31(33,34)35)17-25(24)37-28(40)18-45-23-13-11-22(12-14-23)36-30(42)26(38-29(41)19-6-2-1-3-7-19)16-20-8-4-5-9-27(20)39(43)44/h1-17H,18H2,(H,36,42)(H,37,40)(H,38,41)/b26-16-.

What are the key properties of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.05 g/mol, XLogP of 7.41, 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-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).