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

C20H25FN4O2S — CID 163667764

IUPAC4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
SMILESCC1NN=C(c2ccc(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)N1C
InChIInChI=1S/C20H25FN4O2S/c1-13-22-23-19(25(13)5)17-11-8-15(21)12-18(17)24-28(26,27)16-9-6-14(7-10-16)20(2,3)4/h6-13,22,24H,1-5H3
InChIKeyIZYKSONFDHRHGH-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.47
Rot. Bonds4

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

4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide (PubChem CID 163667764) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
PubChem CID163667764
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
SMILESCC1NN=C(c2ccc(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)N1C
InChIInChI=1S/C20H25FN4O2S/c1-13-22-23-19(25(13)5)17-11-8-15(21)12-18(17)24-28(26,27)16-9-6-14(7-10-16)20(2,3)4/h6-13,22,24H,1-5H3
InChIKeyIZYKSONFDHRHGH-UHFFFAOYSA-N
XLogP3.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide (CID 163667764) is 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide is CC1NN=C(c2ccc(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)N1C.
What is the InChIKey of 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The InChIKey is IZYKSONFDHRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-13-22-23-19(25(13)5)17-11-8-15(21)12-18(17)24-28(26,27)16-9-6-14(7-10-16)20(2,3)4/h6-13,22,24H,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(4,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 163667764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).