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

C35H34BrClF3N3O4S — CID 100673163

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100673163) has the molecular formula C35H34BrClF3N3O4S and a molecular weight of 765.09 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100673163
• Molecular Formula: C35H34BrClF3N3O4S
• Molecular Weight: 765.09 g/mol
• Exact Mass: 763.11
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H34BrClF3N3O4S/c1-2-3-20-41-34(45)32(21-25-10-6-4-7-11-25)42(23-26-14-16-27(36)17-15-26)33(44)24-43(48(46,47)29-12-8-5-9-13-29)28-18-19-31(37)30(22-28)35(38,39)40/h4-19,22,32H,2-3,20-21,23-24H2,1H3,(H,41,45)/t32-/m0/s1
• InChIKey: CKKMUEMZWPJJMP-YTTGMZPUSA-N
• XLogP: 7.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.09
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100673163) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)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]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is CKKMUEMZWPJJMP-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34BrClF3N3O4S/c1-2-3-20-41-34(45)32(21-25-10-6-4-7-11-25)42(23-26-14-16-27(36)17-15-26)33(44)24-43(48(46,47)29-12-8-5-9-13-29)28-18-19-31(37)30(22-28)35(38,39)40/h4-19,22,32H,2-3,20-21,23-24H2,1H3,(H,41,45)/t32-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 765.09 g/mol, XLogP of 7.87, 14 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]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100673163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).