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

C33H31ClF3N3O4S — CID 100667153

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100667153) has the molecular formula C33H31ClF3N3O4S and a molecular weight of 658.14 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100667153
• Molecular Formula: C33H31ClF3N3O4S
• Molecular Weight: 658.14 g/mol
• Exact Mass: 657.17
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H31ClF3N3O4S/c1-23-11-9-10-14-25(23)21-39(30(32(42)38-2)19-24-12-5-3-6-13-24)31(41)22-40(45(43,44)27-15-7-4-8-16-27)26-17-18-29(34)28(20-26)33(35,36)37/h3-18,20,30H,19,21-22H2,1-2H3,(H,38,42)/t30-/m0/s1
• InChIKey: LXGAUYAIJJCEIG-PMERELPUSA-N
• XLogP: 6.25
• 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	658.14
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100667153) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.

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

The InChIKey is LXGAUYAIJJCEIG-PMERELPUSA-N. The full InChI is InChI=1S/C33H31ClF3N3O4S/c1-23-11-9-10-14-25(23)21-39(30(32(42)38-2)19-24-12-5-3-6-13-24)31(41)22-40(45(43,44)27-15-7-4-8-16-27)26-17-18-29(34)28(20-26)33(35,36)37/h3-18,20,30H,19,21-22H2,1-2H3,(H,38,42)/t30-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 658.14 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100667153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).