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

C17H15N3O4S — CID 44605018

IUPAC2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
SMILESCn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C17H15N3O4S/c1-20-11-13(10-18-20)12-5-4-6-14(9-12)25(23,24)19-16-8-3-2-7-15(16)17(21)22/h2-11,19H,1H3,(H,21,22)
InChIKeyUNDJSXKATAJAKY-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.59
Rot. Bonds5

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

2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid (PubChem CID 44605018) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
PubChem CID44605018
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
SMILESCn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1
InChIInChI=1S/C17H15N3O4S/c1-20-11-13(10-18-20)12-5-4-6-14(9-12)25(23,24)19-16-8-3-2-7-15(16)17(21)22/h2-11,19H,1H3,(H,21,22)
InChIKeyUNDJSXKATAJAKY-UHFFFAOYSA-N
XLogP2.59
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid (CID 44605018) is 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid is Cn1cc(-c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)cn1.
What is the InChIKey of 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is UNDJSXKATAJAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-20-11-13(10-18-20)12-5-4-6-14(9-12)25(23,24)19-16-8-3-2-7-15(16)17(21)22/h2-11,19H,1H3,(H,21,22).
What are the key properties of 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).