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

C17H14FN3O4S — CID 167475451

IUPAC4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2F)c1
InChIInChI=1S/C17H14FN3O4S/c1-11-9-19-21(10-11)16-7-6-14(8-15(16)18)26(24,25)20-13-4-2-12(3-5-13)17(22)23/h2-10,20H,1H3,(H,22,23)
InChIKeyYNPJXLQCBJVYCE-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.82
Rot. Bonds5

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

4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid (PubChem CID 167475451) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid
PubChem CID167475451
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2F)c1
InChIInChI=1S/C17H14FN3O4S/c1-11-9-19-21(10-11)16-7-6-14(8-15(16)18)26(24,25)20-13-4-2-12(3-5-13)17(22)23/h2-10,20H,1H3,(H,22,23)
InChIKeyYNPJXLQCBJVYCE-UHFFFAOYSA-N
XLogP2.82
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid (CID 167475451) is 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid is Cc1cnn(-c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2F)c1.
What is the InChIKey of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is YNPJXLQCBJVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c1-11-9-19-21(10-11)16-7-6-14(8-15(16)18)26(24,25)20-13-4-2-12(3-5-13)17(22)23/h2-10,20H,1H3,(H,22,23).
What are the key properties of 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid?
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).