5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid

C15H21NO4S — CID 63653860

IUPAC5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)CC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11-7-8-13(9-14(11)15(17)18)16-21(19,20)10-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3,(H,17,18)
InChIKeyCSWPJGZDXJPFEG-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.02
Rot. Bonds5

About 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid

5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid (PubChem CID 63653860) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
PubChem CID63653860
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)CC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11-7-8-13(9-14(11)15(17)18)16-21(19,20)10-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3,(H,17,18)
InChIKeyCSWPJGZDXJPFEG-UHFFFAOYSA-N
XLogP3.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718
5-[(2-cyclobutylacetyl)amino]-2-methylbenzoic acid
CID 113352851
3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
CID 77052514
2-(cyclohexylmethylsulfonylamino)-4-fluorobenzoic acid
CID 61453916
5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
N-(3-amino-4-bromophenyl)-1-cyclohexylmethanesulfonamide
CID 79767508
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
N-(4-bromo-3-fluorophenyl)-1-cyclohexylmethanesulfonamide
CID 65431066
1-cyclohexyl-N-[3-(hydroxymethyl)phenyl]methanesulfonamide
CID 61453827
2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid
CID 81499032

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid?
The IUPAC name of 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid (CID 63653860) is 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid is Cc1ccc(NS(=O)(=O)CC2CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid?
The InChIKey is CSWPJGZDXJPFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-7-8-13(9-14(11)15(17)18)16-21(19,20)10-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3,(H,17,18).
What are the key properties of 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid?
5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 63653860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).