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

C33H26ClF3N4O5S — CID 19311815

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

N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311815) has the molecular formula C33H26ClF3N4O5S and a molecular weight of 683.11 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311815
• Molecular Formula: C33H26ClF3N4O5S
• Molecular Weight: 683.11 g/mol
• Exact Mass: 682.13
• IUPAC Name: N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C33H26ClF3N4O5S/c1-2-29(32(44)39-27-18-22(33(35,36)37)13-16-26(27)34)47-25-10-6-9-23(19-25)38-31(43)28(40-30(42)21-7-4-3-5-8-21)17-20-11-14-24(15-12-20)41(45)46/h3-19,29H,2H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b28-17+
• InChIKey: INFLNQKSXFXYCI-OGLMXYFKSA-N
• XLogP: 8.19
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.11
LogP ≤ 5	8.19
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-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311815) is N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is INFLNQKSXFXYCI-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H26ClF3N4O5S/c1-2-29(32(44)39-27-18-22(33(35,36)37)13-16-26(27)34)47-25-10-6-9-23(19-25)38-31(43)28(40-30(42)21-7-4-3-5-8-21)17-20-11-14-24(15-12-20)41(45)46/h3-19,29H,2H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b28-17+.

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

N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 683.11 g/mol, XLogP of 8.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).