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

C21H17BrFN3O2S — CID 17129271

IUPAC4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cccc(F)c2)cc1
InChIInChI=1S/C21H17BrFN3O2S/c22-16-6-4-14(5-7-16)20-13-21(15-2-1-3-17(23)12-15)26(25-20)18-8-10-19(11-9-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
InChIKeyBIJMVQANVXMWRZ-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.59
Rot. Bonds4

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

4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 17129271) has the molecular formula C21H17BrFN3O2S and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID17129271
Molecular FormulaC21H17BrFN3O2S
Molecular Weight474.36 g/mol
Exact Mass473.02
IUPAC Name4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cccc(F)c2)cc1
InChIInChI=1S/C21H17BrFN3O2S/c22-16-6-4-14(5-7-16)20-13-21(15-2-1-3-17(23)12-15)26(25-20)18-8-10-19(11-9-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
InChIKeyBIJMVQANVXMWRZ-UHFFFAOYSA-N
XLogP4.59
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 17129271) is 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cccc(F)c2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is BIJMVQANVXMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2S/c22-16-6-4-14(5-7-16)20-13-21(15-2-1-3-17(23)12-15)26(25-20)18-8-10-19(11-9-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28).
What are the key properties of 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 474.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 17129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).