2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid

C13H14FN3O4S — CID 99822253

IUPAC2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)c(F)c(S(=O)(=O)NCc2ccnn2C)c1
InChIInChI=1S/C13H14FN3O4S/c1-8-5-10(13(18)19)12(14)11(6-8)22(20,21)16-7-9-3-4-15-17(9)2/h3-6,16H,7H2,1-2H3,(H,18,19)
InChIKeyFWZCRNOCKNCLFQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.04
Rot. Bonds5

About 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid

2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 99822253) has the molecular formula C13H14FN3O4S and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid
PubChem CID99822253
Molecular FormulaC13H14FN3O4S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Name2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)c(F)c(S(=O)(=O)NCc2ccnn2C)c1
InChIInChI=1S/C13H14FN3O4S/c1-8-5-10(13(18)19)12(14)11(6-8)22(20,21)16-7-9-3-4-15-17(9)2/h3-6,16H,7H2,1-2H3,(H,18,19)
InChIKeyFWZCRNOCKNCLFQ-UHFFFAOYSA-N
XLogP1.04
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2,4-difluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63304324
5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 116530327
3-amino-4-fluoro-2,6-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 107325827
5-(ethylaminomethyl)-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106065084
3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 71982239
4-[(2-methylpyrazol-3-yl)methylsulfamoyl]butanoic acid
CID 63302413
4-amino-3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82844185
5-amino-2-bromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 65206650
2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 103989029
2-(methylaminomethyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106065065
2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624610
5-bromo-2-fluoro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176900

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid (CID 99822253) is 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid is Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NCc2ccnn2C)c1.
What is the InChIKey of 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is FWZCRNOCKNCLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4S/c1-8-5-10(13(18)19)12(14)11(6-8)22(20,21)16-7-9-3-4-15-17(9)2/h3-6,16H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid?
2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 99822253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).