2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide

C27H28ClF3N2O3S — CID 43893209

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

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide (PubChem CID 43893209) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide
• PubChem CID: 43893209
• Molecular Formula: C27H28ClF3N2O3S
• Molecular Weight: 553.05 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide
• SMILES: CC(CC(C)(C)c1ccccc1)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H28ClF3N2O3S/c1-19(17-26(2,3)20-10-6-4-7-11-20)32-25(34)18-33(37(35,36)22-12-8-5-9-13-22)21-14-15-24(28)23(16-21)27(29,30)31/h4-16,19H,17-18H2,1-3H3,(H,32,34)
• InChIKey: QIAPGVZEVRPNAJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.05
LogP ≤ 5	6.43
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-(4-methyl-4-phenylpentan-2-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide (CID 43893209) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide.

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

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

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

The InChIKey is QIAPGVZEVRPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S/c1-19(17-26(2,3)20-10-6-4-7-11-20)32-25(34)18-33(37(35,36)22-12-8-5-9-13-22)21-14-15-24(28)23(16-21)27(29,30)31/h4-16,19H,17-18H2,1-3H3,(H,32,34).

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

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-methyl-4-phenylpentan-2-yl)acetamide has a molecular weight of 553.05 g/mol, XLogP of 6.43, 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-(4-methyl-4-phenylpentan-2-yl)acetamide is sourced from PubChem (CID 43893209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).