2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide

C16H9F6N3O2S — CID 22420279

IUPAC2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2cc(F)c(F)c(F)c2)cc(C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C16H9F6N3O2S/c17-11-5-9(6-12(18)14(11)19)8-4-10(16(20,21)22)15(25-3-1-2-24-25)13(7-8)28(23,26)27/h1-7H,(H2,23,26,27)
InChIKeyIDKGXUFAIWBSGR-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.62
Rot. Bonds3

About 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide

2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide (PubChem CID 22420279) has the molecular formula C16H9F6N3O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide
PubChem CID22420279
Molecular FormulaC16H9F6N3O2S
Molecular Weight421.32 g/mol
Exact Mass421.03
IUPAC Name2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2cc(F)c(F)c(F)c2)cc(C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C16H9F6N3O2S/c17-11-5-9(6-12(18)14(11)19)8-4-10(16(20,21)22)15(25-3-1-2-24-25)13(7-8)28(23,26)27/h1-7H,(H2,23,26,27)
InChIKeyIDKGXUFAIWBSGR-UHFFFAOYSA-N
XLogP3.62
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-pyrazol-1-yl-3-(trifluoromethyl)-5-(2,3,6-trifluorophenyl)benzenesulfonamide
CID 22415540
2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 22415459
3-(1,1,2,2,2-pentafluoroethyl)-2-pyrazol-1-ylbenzenesulfonamide
CID 22415506
3-(3-fluoro-4-methoxyphenyl)-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide
CID 91055569
2-pyrazol-1-ylbenzenesulfonamide
CID 13489815
3,5-difluoro-2-methyl-4-pyrazol-1-ylaniline;ethane
CID 164916885
3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 166319735
1-(4-bromo-2,6-difluorophenyl)pyrazole
CID 130121393
2,5-difluoro-4-[3-[3-methyl-4-(trifluoromethyl)phenyl]-2-pyridinyl]benzenesulfonamide
CID 22747366
2-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 175751887
2-bromo-4,5-bis(trifluoromethyl)benzenesulfonamide
CID 118845609
1-[2,5-bis(trifluoromethyl)phenyl]pyrazole
CID 91450288

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide (CID 22420279) is 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide is NS(=O)(=O)c1cc(-c2cc(F)c(F)c(F)c2)cc(C(F)(F)F)c1-n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide?
The InChIKey is IDKGXUFAIWBSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O2S/c17-11-5-9(6-12(18)14(11)19)8-4-10(16(20,21)22)15(25-3-1-2-24-25)13(7-8)28(23,26)27/h1-7H,(H2,23,26,27).
What are the key properties of 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide?
2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide has a molecular weight of 421.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 22420279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).