4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C31H33F3N2O6S — CID 135257809

About 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257809) has the molecular formula C31H33F3N2O6S and a molecular weight of 618.67 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257809
• Molecular Formula: C31H33F3N2O6S
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.20
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: CCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C31H33F3N2O6S/c1-2-14-35(43(41,42)30-26(33)15-23(32)16-27(30)34)19-29(38)36(24-12-13-25(31(39)40)28(37)17-24)18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h8-13,15-17,21,37H,2-7,14,18-19H2,1H3,(H,39,40)
• InChIKey: JZJXAWVKKFTKQM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 135257809) is 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is CCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)cc(F)cc1F.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is JZJXAWVKKFTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O6S/c1-2-14-35(43(41,42)30-26(33)15-23(32)16-27(30)34)19-29(38)36(24-12-13-25(31(39)40)28(37)17-24)18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h8-13,15-17,21,37H,2-7,14,18-19H2,1H3,(H,39,40).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 618.67 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).