4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid

C11H15F2N3O4S — CID 154865420

IUPAC4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCn1cnc(S(=O)(=O)NC2(C(=O)O)CCC(F)(F)CC2)c1
InChIInChI=1S/C11H15F2N3O4S/c1-16-6-8(14-7-16)21(19,20)15-10(9(17)18)2-4-11(12,13)5-3-10/h6-7,15H,2-5H2,1H3,(H,17,18)
InChIKeyPLYCLDOGBXTMKV-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.73
Rot. Bonds4

About 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid

4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 154865420) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID154865420
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC Name4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCn1cnc(S(=O)(=O)NC2(C(=O)O)CCC(F)(F)CC2)c1
InChIInChI=1S/C11H15F2N3O4S/c1-16-6-8(14-7-16)21(19,20)15-10(9(17)18)2-4-11(12,13)5-3-10/h6-7,15H,2-5H2,1H3,(H,17,18)
InChIKeyPLYCLDOGBXTMKV-UHFFFAOYSA-N
XLogP0.73
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 154865420) is 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid is Cn1cnc(S(=O)(=O)NC2(C(=O)O)CCC(F)(F)CC2)c1.
What is the InChIKey of 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PLYCLDOGBXTMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c1-16-6-8(14-7-16)21(19,20)15-10(9(17)18)2-4-11(12,13)5-3-10/h6-7,15H,2-5H2,1H3,(H,17,18).
What are the key properties of 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(1-methylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154865420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).