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

C21H24F2N4O2S — CID 142781362

IUPACN-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1c(NS(=O)(=O)c2ccccc2)cc(F)c(F)c1C(C)(C)C
InChIInChI=1S/C21H24F2N4O2S/c1-6-27-13(2)24-25-20(27)17-16(12-15(22)19(23)18(17)21(3,4)5)26-30(28,29)14-10-8-7-9-11-14/h7-12,26H,6H2,1-5H3
InChIKeyFNKDKPBNYJDHSF-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.65
Rot. Bonds5

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

N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 142781362) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
PubChem CID142781362
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC NameN-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1c(NS(=O)(=O)c2ccccc2)cc(F)c(F)c1C(C)(C)C
InChIInChI=1S/C21H24F2N4O2S/c1-6-27-13(2)24-25-20(27)17-16(12-15(22)19(23)18(17)21(3,4)5)26-30(28,29)14-10-8-7-9-11-14/h7-12,26H,6H2,1-5H3
InChIKeyFNKDKPBNYJDHSF-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 N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide (CID 142781362) is N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide is CCn1c(C)nnc1-c1c(NS(=O)(=O)c2ccccc2)cc(F)c(F)c1C(C)(C)C.
What is the InChIKey of N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is FNKDKPBNYJDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-6-27-13(2)24-25-20(27)17-16(12-15(22)19(23)18(17)21(3,4)5)26-30(28,29)14-10-8-7-9-11-14/h7-12,26H,6H2,1-5H3.
What are the key properties of N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
N-[3-tert-butyl-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 N-[3-tert-butyl-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 142781362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).