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

C16H8Cl4F3N3O2S — CID 22415459

IUPAC2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C16H8Cl4F3N3O2S/c17-10-6-8(12(18)14(20)13(10)19)7-4-9(16(21,22)23)15(26-3-1-2-25-26)11(5-7)29(24,27)28/h1-6H,(H2,24,27,28)
InChIKeyNXBQTNJKXLDJAH-UHFFFAOYSA-N
MW505.13 g/mol
LogP5.82
Rot. Bonds3

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

2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 22415459) has the molecular formula C16H8Cl4F3N3O2S and a molecular weight of 505.13 g/mol. Its IUPAC name is 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID22415459
Molecular FormulaC16H8Cl4F3N3O2S
Molecular Weight505.13 g/mol
Exact Mass502.90
IUPAC Name2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C16H8Cl4F3N3O2S/c17-10-6-8(12(18)14(20)13(10)19)7-4-9(16(21,22)23)15(26-3-1-2-25-26)11(5-7)29(24,27)28/h1-6H,(H2,24,27,28)
InChIKeyNXBQTNJKXLDJAH-UHFFFAOYSA-N
XLogP5.82
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.13
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-pyrazol-1-yl-3-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 22420279
2-pyrazol-1-yl-3-(trifluoromethyl)-5-(2,3,6-trifluorophenyl)benzenesulfonamide
CID 22415540
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-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 140584359
2-pyrazol-1-ylbenzenesulfonamide
CID 13489815
5-amino-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 131462426
6-chloro-1-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazol-1-ylindole-3-sulfonamide
CID 177249830
1-[2-chloro-5-(trifluoromethyl)phenyl]pyrazole
CID 159868733
4-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133092434
3-chloro-2-fluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 60531782
2-[4,5-difluoro-2-(3,4,5-trichlorophenyl)phenyl]benzenesulfonamide
CID 67654263

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 22415459) is 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(C(F)(F)F)c1-n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NXBQTNJKXLDJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4F3N3O2S/c17-10-6-8(12(18)14(20)13(10)19)7-4-9(16(21,22)23)15(26-3-1-2-25-26)11(5-7)29(24,27)28/h1-6H,(H2,24,27,28).
What are the key properties of 2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide?
2-pyrazol-1-yl-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 505.13 g/mol, XLogP of 5.82, 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-5-(2,3,4,5-tetrachlorophenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22415459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).