3-(benzenesulfonamido)cyclohexane-1-carboxylic acid

C13H17NO4S — CID 55145960

IUPAC3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H17NO4S/c15-13(16)10-5-4-6-11(9-10)14-19(17,18)12-7-2-1-3-8-12/h1-3,7-8,10-11,14H,4-6,9H2,(H,15,16)
InChIKeyDRPPHPJVRFRYCE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.61
Rot. Bonds4

About 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid

3-(benzenesulfonamido)cyclohexane-1-carboxylic acid (PubChem CID 55145960) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
PubChem CID55145960
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H17NO4S/c15-13(16)10-5-4-6-11(9-10)14-19(17,18)12-7-2-1-3-8-12/h1-3,7-8,10-11,14H,4-6,9H2,(H,15,16)
InChIKeyDRPPHPJVRFRYCE-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 55145962
3-[(3,5-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63043849
3-[(2,6-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042404
3-[(2-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042945
3-(1H-pyrazol-4-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 63044386
3-[(4-iodophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66030163
3-[(5-bromo-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042579
trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 6943892
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166
cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042577

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid (CID 55145960) is 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid?
The InChIKey is DRPPHPJVRFRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)10-5-4-6-11(9-10)14-19(17,18)12-7-2-1-3-8-12/h1-3,7-8,10-11,14H,4-6,9H2,(H,15,16).
What are the key properties of 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid?
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55145960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).