4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid

C14H19FN2O4S — CID 9160518

IUPAC4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
SMILESCN1CCC(N(C)S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C14H19FN2O4S/c1-16-7-5-11(6-8-16)17(2)22(20,21)13-9-10(14(18)19)3-4-12(13)15/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyQRAJQNCSWIKKLW-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.24
Rot. Bonds4

About 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid

4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid (PubChem CID 9160518) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
PubChem CID9160518
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
SMILESCN1CCC(N(C)S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C14H19FN2O4S/c1-16-7-5-11(6-8-16)17(2)22(20,21)13-9-10(14(18)19)3-4-12(13)15/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyQRAJQNCSWIKKLW-UHFFFAOYSA-N
XLogP1.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 79178367
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
2,6-difluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 5184703
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
2,5-difluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60545461
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid (CID 9160518) is 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid is CN1CCC(N(C)S(=O)(=O)c2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
The InChIKey is QRAJQNCSWIKKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-16-7-5-11(6-8-16)17(2)22(20,21)13-9-10(14(18)19)3-4-12(13)15/h3-4,9,11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 9160518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).