2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid

C23H18FN3O4S — CID 44604808

IUPAC2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H18FN3O4S/c24-19-9-10-21(23(28)29)22(12-19)26-32(30,31)20-8-4-7-17(11-20)18-13-25-27(15-18)14-16-5-2-1-3-6-16/h1-13,15,26H,14H2,(H,28,29)
InChIKeyGXYXASQXUQIUBR-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.24
Rot. Bonds7

About 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid

2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid (PubChem CID 44604808) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid
PubChem CID44604808
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H18FN3O4S/c24-19-9-10-21(23(28)29)22(12-19)26-32(30,31)20-8-4-7-17(11-20)18-13-25-27(15-18)14-16-5-2-1-3-6-16/h1-13,15,26H,14H2,(H,28,29)
InChIKeyGXYXASQXUQIUBR-UHFFFAOYSA-N
XLogP4.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid (CID 44604808) is 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid?
The InChIKey is GXYXASQXUQIUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-19-9-10-21(23(28)29)22(12-19)26-32(30,31)20-8-4-7-17(11-20)18-13-25-27(15-18)14-16-5-2-1-3-6-16/h1-13,15,26H,14H2,(H,28,29).
What are the key properties of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid?
2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid has a molecular weight of 451.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 44604808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).