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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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).