3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid

C11H12N4O4S — CID 81470973

IUPAC3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCn1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2N)cn1
InChIInChI=1S/C11H12N4O4S/c1-15-6-8(5-13-15)14-20(18,19)10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,12H2,1H3,(H,16,17)
InChIKeyKEIDOWYYLAOUPP-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.50
Rot. Bonds4

About 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid

3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid (PubChem CID 81470973) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
PubChem CID81470973
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCn1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2N)cn1
InChIInChI=1S/C11H12N4O4S/c1-15-6-8(5-13-15)14-20(18,19)10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,12H2,1H3,(H,16,17)
InChIKeyKEIDOWYYLAOUPP-UHFFFAOYSA-N
XLogP0.50
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 54888093
3-amino-4-[(2-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 81470825
3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43535060
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
3-amino-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 81471366
3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 81471188
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386
2-amino-4-[(1-methylpyrazol-4-yl)amino]benzenesulfonamide
CID 79770383
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 82813853
3-amino-4-[(5-bromo-2-pyridinyl)sulfamoyl]benzoic acid
CID 81465963
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid (CID 81470973) is 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid is Cn1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2N)cn1.
What is the InChIKey of 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
The InChIKey is KEIDOWYYLAOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-15-6-8(5-13-15)14-20(18,19)10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,12H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid?
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid has a molecular weight of 296.31 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81470973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).