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

C13H15ClFNO4S — CID 972893

IUPAC1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C13H15ClFNO4S/c14-10-8-9(4-5-11(10)15)21(19,20)16-13(12(17)18)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7H2,(H,17,18)
InChIKeyXHMNTFYHXUBTJX-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.54
Rot. Bonds4

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

1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 972893) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID972893
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C13H15ClFNO4S/c14-10-8-9(4-5-11(10)15)21(19,20)16-13(12(17)18)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7H2,(H,17,18)
InChIKeyXHMNTFYHXUBTJX-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 972893) is 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XHMNTFYHXUBTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c14-10-8-9(4-5-11(10)15)21(19,20)16-13(12(17)18)6-2-1-3-7-13/h4-5,8,16H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 335.78 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 972893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).