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

C31H35ClF3N3O4S — CID 100559006

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

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100559006) has the molecular formula C31H35ClF3N3O4S and a molecular weight of 638.15 g/mol. Its IUPAC name is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100559006
• Molecular Formula: C31H35ClF3N3O4S
• Molecular Weight: 638.15 g/mol
• Exact Mass: 637.20
• IUPAC Name: (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H35ClF3N3O4S/c1-5-17-36-30(40)28(6-2)37(19-23-11-7-21(3)8-12-23)29(39)20-38(43(41,42)25-14-9-22(4)10-15-25)24-13-16-27(32)26(18-24)31(33,34)35/h7-16,18,28H,5-6,17,19-20H2,1-4H3,(H,36,40)/t28-/m0/s1
• InChIKey: ZSQZTVQHMOPTMB-NDEPHWFRSA-N
• XLogP: 6.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.15
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100559006) is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is ZSQZTVQHMOPTMB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35ClF3N3O4S/c1-5-17-36-30(40)28(6-2)37(19-23-11-7-21(3)8-12-23)29(39)20-38(43(41,42)25-14-9-22(4)10-15-25)24-13-16-27(32)26(18-24)31(33,34)35/h7-16,18,28H,5-6,17,19-20H2,1-4H3,(H,36,40)/t28-/m0/s1.

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

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 638.15 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100559006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).