N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide

C21H23FN4O2S2 — CID 3571232

IUPACN-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESC=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC
InChIInChI=1S/C21H23FN4O2S2/c1-3-14-29-21-24-23-20(26(21)4-2)19(15-16-8-6-5-7-9-16)25-30(27,28)18-12-10-17(22)11-13-18/h3,5-13,19,25H,1,4,14-15H2,2H3
InChIKeyYEMOWHUBOFASBF-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.98
Rot. Bonds10

About N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide

N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (PubChem CID 3571232) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
PubChem CID3571232
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESC=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC
InChIInChI=1S/C21H23FN4O2S2/c1-3-14-29-21-24-23-20(26(21)4-2)19(15-16-8-6-5-7-9-16)25-30(27,28)18-12-10-17(22)11-13-18/h3,5-13,19,25H,1,4,14-15H2,2H3
InChIKeyYEMOWHUBOFASBF-UHFFFAOYSA-N
XLogP3.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (CID 3571232) is N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is C=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC.
What is the InChIKey of N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is YEMOWHUBOFASBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-3-14-29-21-24-23-20(26(21)4-2)19(15-16-8-6-5-7-9-16)25-30(27,28)18-12-10-17(22)11-13-18/h3,5-13,19,25H,1,4,14-15H2,2H3.
What are the key properties of N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
N-[1-(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.98, 10 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-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3571232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).