4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide

C22H17F2N3O3S — CID 171354259

IUPAC4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17F2N3O3S/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)27(26-20)22(28)16-5-11-19(12-6-16)31(25,29)30/h1-12,21H,13H2,(H2,25,29,30)
InChIKeyNRUWIFGSWLNHJQ-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.60
Rot. Bonds4

About 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide

4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide (PubChem CID 171354259) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
PubChem CID171354259
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17F2N3O3S/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)27(26-20)22(28)16-5-11-19(12-6-16)31(25,29)30/h1-12,21H,13H2,(H2,25,29,30)
InChIKeyNRUWIFGSWLNHJQ-UHFFFAOYSA-N
XLogP3.60
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide (CID 171354259) is 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?
The InChIKey is NRUWIFGSWLNHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)27(26-20)22(28)16-5-11-19(12-6-16)31(25,29)30/h1-12,21H,13H2,(H2,25,29,30).
What are the key properties of 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?
4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide has a molecular weight of 441.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 171354259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).