(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide

C29H31ClF3N3O4S — CID 100551967

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100551967) has the molecular formula C29H31ClF3N3O4S and a molecular weight of 610.10 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
• PubChem CID: 100551967
• Molecular Formula: C29H31ClF3N3O4S
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.17
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H31ClF3N3O4S/c1-3-4-16-34-28(38)21(2)35(19-22-10-8-12-24(30)17-22)27(37)20-36(41(39,40)26-14-6-5-7-15-26)25-13-9-11-23(18-25)29(31,32)33/h5-15,17-18,21H,3-4,16,19-20H2,1-2H3,(H,34,38)/t21-/m1/s1
• InChIKey: RLKXCUWZVYHERG-OAQYLSRUSA-N
• XLogP: 5.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	5.89
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 (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide (CID 100551967) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?

The InChIKey is RLKXCUWZVYHERG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31ClF3N3O4S/c1-3-4-16-34-28(38)21(2)35(19-22-10-8-12-24(30)17-22)27(37)20-36(41(39,40)26-14-6-5-7-15-26)25-13-9-11-23(18-25)29(31,32)33/h5-15,17-18,21H,3-4,16,19-20H2,1-2H3,(H,34,38)/t21-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 610.10 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100551967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).