4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid

C31H31F5N2O6S — CID 135257845

About 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257845) has the molecular formula C31H31F5N2O6S and a molecular weight of 654.65 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257845
• Molecular Formula: C31H31F5N2O6S
• Molecular Weight: 654.65 g/mol
• Exact Mass: 654.18
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
• SMILES: CN(C(C)(C)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C31H31F5N2O6S/c1-31(2,37(3)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36)30(42)38(20-13-14-21(29(40)41)22(39)15-20)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h9-15,18,39H,4-8,16H2,1-3H3,(H,40,41)
• InChIKey: XOBCTASUPIPAQG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid (CID 135257845) is 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid is CN(C(C)(C)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is XOBCTASUPIPAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2O6S/c1-31(2,37(3)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36)30(42)38(20-13-14-21(29(40)41)22(39)15-20)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h9-15,18,39H,4-8,16H2,1-3H3,(H,40,41).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 654.65 g/mol, XLogP of 6.47, 9 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-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).