4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid

C36H33F5N2O6S — CID 73334681

About 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 73334681) has the molecular formula C36H33F5N2O6S and a molecular weight of 716.73 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 73334681
• Molecular Formula: C36H33F5N2O6S
• Molecular Weight: 716.73 g/mol
• Exact Mass: 716.20
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C36H33F5N2O6S/c1-21-7-14-26(15-8-21)50(48,49)42(19-28-31(37)33(39)35(41)34(40)32(28)38)20-30(45)43(25-13-16-27(36(46)47)29(44)17-25)18-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h7-17,23,44H,2-6,18-20H2,1H3,(H,46,47)
• InChIKey: IWNJSYQENFNIQU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	7.57
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-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (CID 73334681) is 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1.

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

The InChIKey is IWNJSYQENFNIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5N2O6S/c1-21-7-14-26(15-8-21)50(48,49)42(19-28-31(37)33(39)35(41)34(40)32(28)38)20-30(45)43(25-13-16-27(36(46)47)29(44)17-25)18-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h7-17,23,44H,2-6,18-20H2,1H3,(H,46,47).

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

4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 716.73 g/mol, XLogP of 7.57, 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-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 73334681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).