3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid

C13H16F2N2O4S — CID 166266002

IUPAC3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCc1cc(NS(=O)(=O)N2CCC(F)(F)CC2)cc(C(=O)O)c1
InChIInChI=1S/C13H16F2N2O4S/c1-9-6-10(12(18)19)8-11(7-9)16-22(20,21)17-4-2-13(14,15)3-5-17/h6-8,16H,2-5H2,1H3,(H,18,19)
InChIKeyATXKEURJSPSDLD-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.08
Rot. Bonds4

About 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid

3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid (PubChem CID 166266002) has the molecular formula C13H16F2N2O4S and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
PubChem CID166266002
Molecular FormulaC13H16F2N2O4S
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCc1cc(NS(=O)(=O)N2CCC(F)(F)CC2)cc(C(=O)O)c1
InChIInChI=1S/C13H16F2N2O4S/c1-9-6-10(12(18)19)8-11(7-9)16-22(20,21)17-4-2-13(14,15)3-5-17/h6-8,16H,2-5H2,1H3,(H,18,19)
InChIKeyATXKEURJSPSDLD-UHFFFAOYSA-N
XLogP2.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxypiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166242124
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
N-(3-fluoro-5-methylphenyl)piperazine-1-sulfonamide
CID 79049509
3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 167871978
methyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate
CID 168931490
5-chloro-2-[(4,4-difluoropiperidin-1-yl)sulfonylamino]benzamide
CID 167750162
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
3-methyl-5-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylamino]benzoic acid
CID 166343459
N-(3-fluoro-5-methylphenyl)-4-(methylaminomethyl)piperidine-1-sulfonamide
CID 106070511
4-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 28784299
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
3-(dimethylcarbamoylamino)-5-methylbenzoic acid
CID 54042559

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid (CID 166266002) is 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid is Cc1cc(NS(=O)(=O)N2CCC(F)(F)CC2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
The InChIKey is ATXKEURJSPSDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4S/c1-9-6-10(12(18)19)8-11(7-9)16-22(20,21)17-4-2-13(14,15)3-5-17/h6-8,16H,2-5H2,1H3,(H,18,19).
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid has a molecular weight of 334.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid is sourced from PubChem (CID 166266002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).