4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C21H17BrFN3O3S — CID 121225773

IUPAC4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cc(Br)ccc2O)cc1
InChIInChI=1S/C21H17BrFN3O3S/c22-14-3-10-21(27)18(11-14)20-12-19(13-1-4-15(23)5-2-13)25-26(20)16-6-8-17(9-7-16)30(24,28)29/h1-11,20,27H,12H2,(H2,24,28,29)
InChIKeyYMAMXDTXKWPGGB-UHFFFAOYSA-N
MW490.35 g/mol
LogP4.30
Rot. Bonds4

About 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 121225773) has the molecular formula C21H17BrFN3O3S and a molecular weight of 490.35 g/mol. Its IUPAC name is 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID121225773
Molecular FormulaC21H17BrFN3O3S
Molecular Weight490.35 g/mol
Exact Mass489.02
IUPAC Name4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cc(Br)ccc2O)cc1
InChIInChI=1S/C21H17BrFN3O3S/c22-14-3-10-21(27)18(11-14)20-12-19(13-1-4-15(23)5-2-13)25-26(20)16-6-8-17(9-7-16)30(24,28)29/h1-11,20,27H,12H2,(H2,24,28,29)
InChIKeyYMAMXDTXKWPGGB-UHFFFAOYSA-N
XLogP4.30
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 121225773) is 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cc(Br)ccc2O)cc1.
What is the InChIKey of 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is YMAMXDTXKWPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O3S/c22-14-3-10-21(27)18(11-14)20-12-19(13-1-4-15(23)5-2-13)25-26(20)16-6-8-17(9-7-16)30(24,28)29/h1-11,20,27H,12H2,(H2,24,28,29).
What are the key properties of 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 490.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 121225773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).