2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H36F3N3O4S — CID 133195197

About 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195197) has the molecular formula C35H36F3N3O4S and a molecular weight of 651.75 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133195197
• Molecular Formula: C35H36F3N3O4S
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.24
• IUPAC Name: 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C35H36F3N3O4S/c1-25(2)39-34(43)32(21-27-11-6-4-7-12-27)40(23-28-13-8-5-9-14-28)33(42)24-41(30-16-10-15-29(22-30)35(36,37)38)46(44,45)31-19-17-26(3)18-20-31/h4-20,22,25,32H,21,23-24H2,1-3H3,(H,39,43)
• InChIKey: UHXSDPNPRWNBAO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195197) is 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is UHXSDPNPRWNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O4S/c1-25(2)39-34(43)32(21-27-11-6-4-7-12-27)40(23-28-13-8-5-9-14-28)33(42)24-41(30-16-10-15-29(22-30)35(36,37)38)46(44,45)31-19-17-26(3)18-20-31/h4-20,22,25,32H,21,23-24H2,1-3H3,(H,39,43).

What are the key properties of 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 651.75 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).