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

C23H19N3O4S — CID 44607512

IUPAC4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)cc1
InChIInChI=1S/C23H19N3O4S/c27-23(28)18-9-11-21(12-10-18)25-31(29,30)22-8-4-7-19(13-22)20-14-24-26(16-20)15-17-5-2-1-3-6-17/h1-14,16,25H,15H2,(H,27,28)
InChIKeyXQJOLZVIIVYTIS-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.10
Rot. Bonds7

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

4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid (PubChem CID 44607512) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
PubChem CID44607512
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)cc1
InChIInChI=1S/C23H19N3O4S/c27-23(28)18-9-11-21(12-10-18)25-31(29,30)22-8-4-7-19(13-22)20-14-24-26(16-20)15-17-5-2-1-3-6-17/h1-14,16,25H,15H2,(H,27,28)
InChIKeyXQJOLZVIIVYTIS-UHFFFAOYSA-N
XLogP4.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid (CID 44607512) is 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)cc1.
What is the InChIKey of 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is XQJOLZVIIVYTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-23(28)18-9-11-21(12-10-18)25-31(29,30)22-8-4-7-19(13-22)20-14-24-26(16-20)15-17-5-2-1-3-6-17/h1-14,16,25H,15H2,(H,27,28).
What are the key properties of 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid?
4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 433.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44607512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).