2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid

C15H21NO4S — CID 61453613

IUPAC2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C15H21NO4S/c1-11-6-5-9-13(15(17)18)14(11)16-21(19,20)10-12-7-3-2-4-8-12/h5-6,9,12,16H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyWPHOVZVRYPCAGK-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.02
Rot. Bonds5

About 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid

2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid (PubChem CID 61453613) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
PubChem CID61453613
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C15H21NO4S/c1-11-6-5-9-13(15(17)18)14(11)16-21(19,20)10-12-7-3-2-4-8-12/h5-6,9,12,16H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyWPHOVZVRYPCAGK-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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid (CID 61453613) is 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NS(=O)(=O)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid?
The InChIKey is WPHOVZVRYPCAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-6-5-9-13(15(17)18)14(11)16-21(19,20)10-12-7-3-2-4-8-12/h5-6,9,12,16H,2-4,7-8,10H2,1H3,(H,17,18).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid?
2-(cyclohexylmethylsulfonylamino)-3-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 2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid is sourced from PubChem (CID 61453613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).