4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide

C21H24F2N4O2S — CID 24993247

IUPAC4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24F2N4O2S/c1-6-27-13(2)24-25-20(27)16-11-17(22)18(23)12-19(16)26-30(28,29)15-9-7-14(8-10-15)21(3,4)5/h7-12,26H,6H2,1-5H3
InChIKeyDGWRGKHQJNDJCG-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.65
Rot. Bonds5

About 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide

4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 24993247) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
PubChem CID24993247
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24F2N4O2S/c1-6-27-13(2)24-25-20(27)16-11-17(22)18(23)12-19(16)26-30(28,29)15-9-7-14(8-10-15)21(3,4)5/h7-12,26H,6H2,1-5H3
InChIKeyDGWRGKHQJNDJCG-UHFFFAOYSA-N
XLogP4.65
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide (CID 24993247) is 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide is CCn1c(C)nnc1-c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is DGWRGKHQJNDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-6-27-13(2)24-25-20(27)16-11-17(22)18(23)12-19(16)26-30(28,29)15-9-7-14(8-10-15)21(3,4)5/h7-12,26H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24993247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).