2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid

C14H19NO4S — CID 64816669

IUPAC2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1NC1CCCCC1C(=O)O
InChIInChI=1S/C14H19NO4S/c1-20(18,19)13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyRGUGBVBSASHTKF-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.15
Rot. Bonds4

About 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid

2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid (PubChem CID 64816669) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid
PubChem CID64816669
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1NC1CCCCC1C(=O)O
InChIInChI=1S/C14H19NO4S/c1-20(18,19)13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyRGUGBVBSASHTKF-UHFFFAOYSA-N
XLogP2.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid (CID 64816669) is 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid is CS(=O)(=O)c1ccccc1NC1CCCCC1C(=O)O.
What is the InChIKey of 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is RGUGBVBSASHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20(18,19)13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid?
2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64816669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).