N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide

C20H21FN4O3S — CID 123957368

IUPACN-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide
SMILESC=C(NS(=O)(=O)CCc1ccccc1)c1nnc(Oc2ccc(F)cc2)n1CC
InChIInChI=1S/C20H21FN4O3S/c1-3-25-19(22-23-20(25)28-18-11-9-17(21)10-12-18)15(2)24-29(26,27)14-13-16-7-5-4-6-8-16/h4-12,24H,2-3,13-14H2,1H3
InChIKeySORNDCLLSSPFIZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.36
Rot. Bonds9

About N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide

N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide (PubChem CID 123957368) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide
PubChem CID123957368
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide
SMILESC=C(NS(=O)(=O)CCc1ccccc1)c1nnc(Oc2ccc(F)cc2)n1CC
InChIInChI=1S/C20H21FN4O3S/c1-3-25-19(22-23-20(25)28-18-11-9-17(21)10-12-18)15(2)24-29(26,27)14-13-16-7-5-4-6-8-16/h4-12,24H,2-3,13-14H2,1H3
InChIKeySORNDCLLSSPFIZ-UHFFFAOYSA-N
XLogP3.36
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide (CID 123957368) is N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide is C=C(NS(=O)(=O)CCc1ccccc1)c1nnc(Oc2ccc(F)cc2)n1CC.
What is the InChIKey of N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide?
The InChIKey is SORNDCLLSSPFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-3-25-19(22-23-20(25)28-18-11-9-17(21)10-12-18)15(2)24-29(26,27)14-13-16-7-5-4-6-8-16/h4-12,24H,2-3,13-14H2,1H3.
What are the key properties of N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide?
N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide has a molecular weight of 416.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethenyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 123957368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).