4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C15H19F2NO4S — CID 166292111

IUPAC4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(F)c1S(=O)(=O)NCC1(F)CCC(C(=O)O)CC1
InChIInChI=1S/C15H19F2NO4S/c1-10-3-2-4-12(16)13(10)23(21,22)18-9-15(17)7-5-11(6-8-15)14(19)20/h2-4,11,18H,5-9H2,1H3,(H,19,20)
InChIKeyGGWXLGFOCBYVOI-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.40
Rot. Bonds5

About 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 166292111) has the molecular formula C15H19F2NO4S and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID166292111
Molecular FormulaC15H19F2NO4S
Molecular Weight347.38 g/mol
Exact Mass347.10
IUPAC Name4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(F)c1S(=O)(=O)NCC1(F)CCC(C(=O)O)CC1
InChIInChI=1S/C15H19F2NO4S/c1-10-3-2-4-12(16)13(10)23(21,22)18-9-15(17)7-5-11(6-8-15)14(19)20/h2-4,11,18H,5-9H2,1H3,(H,19,20)
InChIKeyGGWXLGFOCBYVOI-UHFFFAOYSA-N
XLogP2.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 166292111) is 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is Cc1cccc(F)c1S(=O)(=O)NCC1(F)CCC(C(=O)O)CC1.
What is the InChIKey of 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GGWXLGFOCBYVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4S/c1-10-3-2-4-12(16)13(10)23(21,22)18-9-15(17)7-5-11(6-8-15)14(19)20/h2-4,11,18H,5-9H2,1H3,(H,19,20).
What are the key properties of 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 347.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166292111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).