2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid

C12H12ClN3O4S — CID 107089976

IUPAC2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O4S/c1-7-8(5-14-16-7)6-15-21(19,20)9-2-3-10(12(17)18)11(13)4-9/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyXUZGQXIHWAYVQL-UHFFFAOYSA-N
MW329.77 g/mol
LogP1.55
Rot. Bonds5

About 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid

2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 107089976) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
PubChem CID107089976
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O4S/c1-7-8(5-14-16-7)6-15-21(19,20)9-2-3-10(12(17)18)11(13)4-9/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyXUZGQXIHWAYVQL-UHFFFAOYSA-N
XLogP1.55
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 61004285
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-4-sulfonamide
CID 61046336
2-chloro-4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoyl]benzoic acid
CID 104654766
3-amino-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61126378
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
CID 107090121
4-methyl-3-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015484
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 61022852
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 107089983
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid (CID 107089976) is 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid is Cc1[nH]ncc1CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is XUZGQXIHWAYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-7-8(5-14-16-7)6-15-21(19,20)9-2-3-10(12(17)18)11(13)4-9/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 329.77 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107089976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).