2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid

C13H17FN2O4S — CID 61403448

IUPAC2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FN2O4S/c1-16(9-4-6-15-7-5-9)21(19,20)10-2-3-12(14)11(8-10)13(17)18/h2-3,8-9,15H,4-7H2,1H3,(H,17,18)
InChIKeyTYLXMSZGWSFHNS-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.90
Rot. Bonds4

About 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid

2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid (PubChem CID 61403448) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid
PubChem CID61403448
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FN2O4S/c1-16(9-4-6-15-7-5-9)21(19,20)10-2-3-12(14)11(8-10)13(17)18/h2-3,8-9,15H,4-7H2,1H3,(H,17,18)
InChIKeyTYLXMSZGWSFHNS-UHFFFAOYSA-N
XLogP0.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 103828881
4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606910
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
3-fluoro-4-(methanesulfonamido)-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965840
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
methyl 2-methyl-4-[methyl(piperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 119966118
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 61489074
2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610875
1-acetyl-N-methyl-N-piperidin-4-yl-2,3-dihydroindole-6-sulfonamide
CID 119966047
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 60807173

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid (CID 61403448) is 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid is CN(C1CCNCC1)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid?
The InChIKey is TYLXMSZGWSFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-16(9-4-6-15-7-5-9)21(19,20)10-2-3-12(14)11(8-10)13(17)18/h2-3,8-9,15H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid?
2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 61403448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).