4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

C22H19FN4O3S — CID 139391819

IUPAC4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[nH]n1
InChIInChI=1S/C22H19FN4O3S/c1-14-12-18(28)8-11-20(14)24-22-13-21(25-26-22)15-2-6-17(7-3-15)27-31(29,30)19-9-4-16(23)5-10-19/h2-13,27-28H,1H3,(H2,24,25,26)
InChIKeyLJKZKJLAIJVNLF-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.77
Rot. Bonds6

About 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 139391819) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID139391819
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[nH]n1
InChIInChI=1S/C22H19FN4O3S/c1-14-12-18(28)8-11-20(14)24-22-13-21(25-26-22)15-2-6-17(7-3-15)27-31(29,30)19-9-4-16(23)5-10-19/h2-13,27-28H,1H3,(H2,24,25,26)
InChIKeyLJKZKJLAIJVNLF-UHFFFAOYSA-N
XLogP4.77
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 139391819) is 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1cc(O)ccc1Nc1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[nH]n1.
What is the InChIKey of 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is LJKZKJLAIJVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-14-12-18(28)8-11-20(14)24-22-13-21(25-26-22)15-2-6-17(7-3-15)27-31(29,30)19-9-4-16(23)5-10-19/h2-13,27-28H,1H3,(H2,24,25,26).
What are the key properties of 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 438.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[3-(4-hydroxy-2-methylanilino)-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 139391819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).