4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid

C30H35NO4S — CID 18361196

IUPAC4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC2CCCCC2)Cc2ccc(C(=O)O)c(-c3ccccc3C)c2)cc1
InChIInChI=1S/C30H35NO4S/c1-22-12-15-26(16-13-22)36(34,35)31(19-18-24-9-4-3-5-10-24)21-25-14-17-28(30(32)33)29(20-25)27-11-7-6-8-23(27)2/h6-8,11-17,20,24H,3-5,9-10,18-19,21H2,1-2H3,(H,32,33)
InChIKeyHPYXHYUXGLOJAX-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.83
Rot. Bonds9

About 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid

4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 18361196) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID18361196
Molecular FormulaC30H35NO4S
Molecular Weight505.68 g/mol
Exact Mass505.23
IUPAC Name4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC2CCCCC2)Cc2ccc(C(=O)O)c(-c3ccccc3C)c2)cc1
InChIInChI=1S/C30H35NO4S/c1-22-12-15-26(16-13-22)36(34,35)31(19-18-24-9-4-3-5-10-24)21-25-14-17-28(30(32)33)29(20-25)27-11-7-6-8-23(27)2/h6-8,11-17,20,24H,3-5,9-10,18-19,21H2,1-2H3,(H,32,33)
InChIKeyHPYXHYUXGLOJAX-UHFFFAOYSA-N
XLogP6.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid (CID 18361196) is 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid is Cc1ccc(S(=O)(=O)N(CCC2CCCCC2)Cc2ccc(C(=O)O)c(-c3ccccc3C)c2)cc1.
What is the InChIKey of 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is HPYXHYUXGLOJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-22-12-15-26(16-13-22)36(34,35)31(19-18-24-9-4-3-5-10-24)21-25-14-17-28(30(32)33)29(20-25)27-11-7-6-8-23(27)2/h6-8,11-17,20,24H,3-5,9-10,18-19,21H2,1-2H3,(H,32,33).
What are the key properties of 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid?
4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 505.68 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 18361196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).