2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C32H28ClF4N3O4S — CID 132644604

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132644604) has the molecular formula C32H28ClF4N3O4S and a molecular weight of 662.11 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132644604
• Molecular Formula: C32H28ClF4N3O4S
• Molecular Weight: 662.11 g/mol
• Exact Mass: 661.14
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H28ClF4N3O4S/c1-38-31(42)29(18-22-8-4-2-5-9-22)39(20-23-12-14-24(34)15-13-23)30(41)21-40(45(43,44)26-10-6-3-7-11-26)25-16-17-28(33)27(19-25)32(35,36)37/h2-17,19,29H,18,20-21H2,1H3,(H,38,42)
• InChIKey: HHOZTNOEVJSGFE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.11
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132644604) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is HHOZTNOEVJSGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4N3O4S/c1-38-31(42)29(18-22-8-4-2-5-9-22)39(20-23-12-14-24(34)15-13-23)30(41)21-40(45(43,44)26-10-6-3-7-11-26)25-16-17-28(33)27(19-25)32(35,36)37/h2-17,19,29H,18,20-21H2,1H3,(H,38,42).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 662.11 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132644604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).