3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H15ClFNO4S — CID 63042577

IUPAC3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H15ClFNO4S/c14-9-4-5-12(11(15)7-9)21(19,20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)
InChIKeyMLERKUFALPIXDO-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.40
Rot. Bonds4

About 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 63042577) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID63042577
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H15ClFNO4S/c14-9-4-5-12(11(15)7-9)21(19,20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)
InChIKeyMLERKUFALPIXDO-UHFFFAOYSA-N
XLogP2.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63043849
cis-(1R,3S)-3-[(5-chloro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321490
cis-(1R,3S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321526
5-chloro-N-cyclopentyl-2-fluorobenzenesulfonamide
CID 110759330
3-[(2,6-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042404
N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 107172937
3-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66031557
cis-(1R,3S)-3-[(5-chloro-2-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321577
4-[(4-chloro-2-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808405
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
CID 55145960
4-[(4-chloro-2-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66239293
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 63042577) is 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NS(=O)(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MLERKUFALPIXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c14-9-4-5-12(11(15)7-9)21(19,20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 335.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).