2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid

C12H13N3O5S — CID 167777194

IUPAC2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccn(C)n2)ccc1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-15-6-5-11(13-15)21(18,19)14-8-3-4-9(12(16)17)10(7-8)20-2/h3-7,14H,1-2H3,(H,16,17)
InChIKeyRPSUYSQGXUWYEH-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.93
Rot. Bonds5

About 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid

2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid (PubChem CID 167777194) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid
PubChem CID167777194
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccn(C)n2)ccc1C(=O)O
InChIInChI=1S/C12H13N3O5S/c1-15-6-5-11(13-15)21(18,19)14-8-3-4-9(12(16)17)10(7-8)20-2/h3-7,14H,1-2H3,(H,16,17)
InChIKeyRPSUYSQGXUWYEH-UHFFFAOYSA-N
XLogP0.93
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid (CID 167777194) is 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid is COc1cc(NS(=O)(=O)c2ccn(C)n2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid?
The InChIKey is RPSUYSQGXUWYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-15-6-5-11(13-15)21(18,19)14-8-3-4-9(12(16)17)10(7-8)20-2/h3-7,14H,1-2H3,(H,16,17).
What are the key properties of 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid?
2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid has a molecular weight of 311.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 167777194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).