2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide

C14H8F4N4O2S — CID 118711620

IUPAC2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F
InChIInChI=1S/C14H8F4N4O2S/c15-9-11(17)14(25(19,23)24)12(18)10(16)13(9)22-6-8(20-21-22)7-4-2-1-3-5-7/h1-6H,(H2,19,23,24)
InChIKeyBQSMCBHXUFYLPL-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.14
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide

2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide (PubChem CID 118711620) has the molecular formula C14H8F4N4O2S and a molecular weight of 372.30 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide
PubChem CID118711620
Molecular FormulaC14H8F4N4O2S
Molecular Weight372.30 g/mol
Exact Mass372.03
IUPAC Name2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F
InChIInChI=1S/C14H8F4N4O2S/c15-9-11(17)14(25(19,23)24)12(18)10(16)13(9)22-6-8(20-21-22)7-4-2-1-3-5-7/h1-6H,(H2,19,23,24)
InChIKeyBQSMCBHXUFYLPL-UHFFFAOYSA-N
XLogP2.14
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide (CID 118711620) is 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(-n2cc(-c3ccccc3)nn2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide?
The InChIKey is BQSMCBHXUFYLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4O2S/c15-9-11(17)14(25(19,23)24)12(18)10(16)13(9)22-6-8(20-21-22)7-4-2-1-3-5-7/h1-6H,(H2,19,23,24).
What are the key properties of 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide?
2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide has a molecular weight of 372.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 118711620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).