2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide

C26H26ClF3N2O3S — CID 43902138

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 43902138) has the molecular formula C26H26ClF3N2O3S and a molecular weight of 539.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
• PubChem CID: 43902138
• Molecular Formula: C26H26ClF3N2O3S
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
• SMILES: CC(C)CC(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26ClF3N2O3S/c1-18(2)15-24(19-9-5-3-6-10-19)31-25(33)17-32(36(34,35)21-11-7-4-8-12-21)20-13-14-23(27)22(16-20)26(28,29)30/h3-14,16,18,24H,15,17H2,1-2H3,(H,31,33)
• InChIKey: UIRLIGNLKSSFIR-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide (CID 43902138) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide is CC(C)CC(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide?

The InChIKey is UIRLIGNLKSSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O3S/c1-18(2)15-24(19-9-5-3-6-10-19)31-25(33)17-32(36(34,35)21-11-7-4-8-12-21)20-13-14-23(27)22(16-20)26(28,29)30/h3-14,16,18,24H,15,17H2,1-2H3,(H,31,33).

What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide?

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 539.02 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 43902138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).