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

C22H17F4N3O2S — CID 118855473

IUPAC4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F4N3O2S/c23-17-7-3-14(4-8-17)20-13-21(15-1-5-16(6-2-15)22(24,25)26)29(28-20)18-9-11-19(12-10-18)32(27,30)31/h1-12,21H,13H2,(H2,27,30,31)
InChIKeyCIEDFBSECFGTPO-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.85
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 118855473) has the molecular formula C22H17F4N3O2S and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID118855473
Molecular FormulaC22H17F4N3O2S
Molecular Weight463.46 g/mol
Exact Mass463.10
IUPAC Name4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F4N3O2S/c23-17-7-3-14(4-8-17)20-13-21(15-1-5-16(6-2-15)22(24,25)26)29(28-20)18-9-11-19(12-10-18)32(27,30)31/h1-12,21H,13H2,(H2,27,30,31)
InChIKeyCIEDFBSECFGTPO-UHFFFAOYSA-N
XLogP4.85
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 118855473) is 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is CIEDFBSECFGTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O2S/c23-17-7-3-14(4-8-17)20-13-21(15-1-5-16(6-2-15)22(24,25)26)29(28-20)18-9-11-19(12-10-18)32(27,30)31/h1-12,21H,13H2,(H2,27,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 463.46 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 118855473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).