4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

C10H7BrF4N4O2S — CID 118711622

IUPAC4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F
InChIInChI=1S/C10H7BrF4N4O2S/c11-2-1-4-3-19(18-17-4)9-5(12)7(14)10(22(16,20)21)8(15)6(9)13/h3H,1-2H2,(H2,16,20,21)
InChIKeyJMWBFQICPMCBHK-UHFFFAOYSA-N
MW403.16 g/mol
LogP1.41
Rot. Bonds4

About 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 118711622) has the molecular formula C10H7BrF4N4O2S and a molecular weight of 403.16 g/mol. Its IUPAC name is 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID118711622
Molecular FormulaC10H7BrF4N4O2S
Molecular Weight403.16 g/mol
Exact Mass401.94
IUPAC Name4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F
InChIInChI=1S/C10H7BrF4N4O2S/c11-2-1-4-3-19(18-17-4)9-5(12)7(14)10(22(16,20)21)8(15)6(9)13/h3H,1-2H2,(H2,16,20,21)
InChIKeyJMWBFQICPMCBHK-UHFFFAOYSA-N
XLogP1.41
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (CID 118711622) is 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCBr)nn2)c(F)c1F.
What is the InChIKey of 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is JMWBFQICPMCBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4N4O2S/c11-2-1-4-3-19(18-17-4)9-5(12)7(14)10(22(16,20)21)8(15)6(9)13/h3H,1-2H2,(H2,16,20,21).
What are the key properties of 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 403.16 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 118711622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).