4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H15F2NO4S — CID 60809042

IUPAC4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C13H15F2NO4S/c14-10-2-1-3-11(15)12(10)21(19,20)16-9-6-4-8(5-7-9)13(17)18/h1-3,8-9,16H,4-7H2,(H,17,18)
InChIKeyQPCHKOUKCDTBPU-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.89
Rot. Bonds4

About 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 60809042) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID60809042
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C13H15F2NO4S/c14-10-2-1-3-11(15)12(10)21(19,20)16-9-6-4-8(5-7-9)13(17)18/h1-3,8-9,16H,4-7H2,(H,17,18)
InChIKeyQPCHKOUKCDTBPU-UHFFFAOYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 60809042) is 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NS(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QPCHKOUKCDTBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-10-2-1-3-11(15)12(10)21(19,20)16-9-6-4-8(5-7-9)13(17)18/h1-3,8-9,16H,4-7H2,(H,17,18).
What are the key properties of 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).