3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid

C13H15N3O4S — CID 63744322

IUPAC3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCCn1cc(NS(=O)(=O)c2cccc(C(=O)O)c2C)cn1
InChIInChI=1S/C13H15N3O4S/c1-3-16-8-10(7-14-16)15-21(19,20)12-6-4-5-11(9(12)2)13(17)18/h4-8,15H,3H2,1-2H3,(H,17,18)
InChIKeyOGBOQMFIDZYPOL-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.71
Rot. Bonds5

About 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid

3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 63744322) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
PubChem CID63744322
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCCn1cc(NS(=O)(=O)c2cccc(C(=O)O)c2C)cn1
InChIInChI=1S/C13H15N3O4S/c1-3-16-8-10(7-14-16)15-21(19,20)12-6-4-5-11(9(12)2)13(17)18/h4-8,15H,3H2,1-2H3,(H,17,18)
InChIKeyOGBOQMFIDZYPOL-UHFFFAOYSA-N
XLogP1.71
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid (CID 63744322) is 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid is CCn1cc(NS(=O)(=O)c2cccc(C(=O)O)c2C)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is OGBOQMFIDZYPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-16-8-10(7-14-16)15-21(19,20)12-6-4-5-11(9(12)2)13(17)18/h4-8,15H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid?
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 63744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).