5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid

C12H12ClN3O4S — CID 82813853

IUPAC5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Nc1cnn(C)c1
InChIInChI=1S/C12H12ClN3O4S/c1-7-10(12(17)18)3-8(13)4-11(7)21(19,20)15-9-5-14-16(2)6-9/h3-6,15H,1-2H3,(H,17,18)
InChIKeyFTXPWDCYMUANBO-UHFFFAOYSA-N
MW329.77 g/mol
LogP1.88
Rot. Bonds4

About 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid

5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid (PubChem CID 82813853) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
PubChem CID82813853
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Nc1cnn(C)c1
InChIInChI=1S/C12H12ClN3O4S/c1-7-10(12(17)18)3-8(13)4-11(7)21(19,20)15-9-5-14-16(2)6-9/h3-6,15H,1-2H3,(H,17,18)
InChIKeyFTXPWDCYMUANBO-UHFFFAOYSA-N
XLogP1.88
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methyl-3-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 82890326
3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43535060
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-2-methyl-3-[[4-(2-oxoimidazolidin-1-yl)phenyl]sulfamoyl]benzoic acid
CID 166190147
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
CID 63744322
1-ethyl-4-[(1-methylpyrazol-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644624
4-amino-2,6-dichloro-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 43534674
1-cyclopropyl-4-[(1-methylpyrazol-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644623
5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid (CID 82813853) is 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Nc1cnn(C)c1.
What is the InChIKey of 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The InChIKey is FTXPWDCYMUANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-7-10(12(17)18)3-8(13)4-11(7)21(19,20)15-9-5-14-16(2)6-9/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid has a molecular weight of 329.77 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 82813853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).