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

C21H25FN4O2S — CID 24993248

IUPAC4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1ccc(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25FN4O2S/c1-6-26-14(2)23-24-20(26)18-12-9-16(22)13-19(18)25-29(27,28)17-10-7-15(8-11-17)21(3,4)5/h7-13,25H,6H2,1-5H3
InChIKeyYPERGOVODUQINE-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.51
Rot. Bonds5

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

4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide (PubChem CID 24993248) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
PubChem CID24993248
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1ccc(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25FN4O2S/c1-6-26-14(2)23-24-20(26)18-12-9-16(22)13-19(18)25-29(27,28)17-10-7-15(8-11-17)21(3,4)5/h7-13,25H,6H2,1-5H3
InChIKeyYPERGOVODUQINE-UHFFFAOYSA-N
XLogP4.51
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.51
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)-5-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide (CID 24993248) is 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide is CCn1c(C)nnc1-c1ccc(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)-5-fluorophenyl]benzenesulfonamide?
The InChIKey is YPERGOVODUQINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-6-26-14(2)23-24-20(26)18-12-9-16(22)13-19(18)25-29(27,28)17-10-7-15(8-11-17)21(3,4)5/h7-13,25H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 4.51, 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)-5-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24993248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).