1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C14H19NO4S — CID 874931

IUPAC1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c1-11-5-7-12(8-6-11)20(18,19)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyHJCMGUKCNOZURB-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.06
Rot. Bonds4

About 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid

1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 874931) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID874931
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c1-11-5-7-12(8-6-11)20(18,19)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyHJCMGUKCNOZURB-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 874931) is 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HJCMGUKCNOZURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-5-7-12(8-6-11)20(18,19)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 874931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).