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

C21H18FN3O3S — CID 118796678

IUPAC4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C21H18FN3O3S/c22-15-7-5-14(6-8-15)19-13-20(18-3-1-2-4-21(18)26)25(24-19)16-9-11-17(12-10-16)29(23,27)28/h1-12,20,26H,13H2,(H2,23,27,28)
InChIKeyMOSURRDIRBOTSB-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.53
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 118796678) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID118796678
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C21H18FN3O3S/c22-15-7-5-14(6-8-15)19-13-20(18-3-1-2-4-21(18)26)25(24-19)16-9-11-17(12-10-16)29(23,27)28/h1-12,20,26H,13H2,(H2,23,27,28)
InChIKeyMOSURRDIRBOTSB-UHFFFAOYSA-N
XLogP3.53
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.53
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-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 118796678) is 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccccc2O)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is MOSURRDIRBOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-15-7-5-14(6-8-15)19-13-20(18-3-1-2-4-21(18)26)25(24-19)16-9-11-17(12-10-16)29(23,27)28/h1-12,20,26H,13H2,(H2,23,27,28).
What are the key properties of 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 118796678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).