N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide

C18H19FN4O2S2 — CID 3232100

IUPACN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide
SMILESCn1c(CCNS(=O)(=O)c2cccc(F)c2)nnc1SCc1ccccc1
InChIInChI=1S/C18H19FN4O2S2/c1-23-17(21-22-18(23)26-13-14-6-3-2-4-7-14)10-11-20-27(24,25)16-9-5-8-15(19)12-16/h2-9,12,20H,10-11,13H2,1H3
InChIKeyRDZULFXKFQXFII-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide

N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide (PubChem CID 3232100) has the molecular formula C18H19FN4O2S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide
PubChem CID3232100
Molecular FormulaC18H19FN4O2S2
Molecular Weight406.51 g/mol
Exact Mass406.09
IUPAC NameN-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide
SMILESCn1c(CCNS(=O)(=O)c2cccc(F)c2)nnc1SCc1ccccc1
InChIInChI=1S/C18H19FN4O2S2/c1-23-17(21-22-18(23)26-13-14-6-3-2-4-7-14)10-11-20-27(24,25)16-9-5-8-15(19)12-16/h2-9,12,20H,10-11,13H2,1H3
InChIKeyRDZULFXKFQXFII-UHFFFAOYSA-N
XLogP2.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide (CID 3232100) is N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide is Cn1c(CCNS(=O)(=O)c2cccc(F)c2)nnc1SCc1ccccc1.
What is the InChIKey of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is RDZULFXKFQXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S2/c1-23-17(21-22-18(23)26-13-14-6-3-2-4-7-14)10-11-20-27(24,25)16-9-5-8-15(19)12-16/h2-9,12,20H,10-11,13H2,1H3.
What are the key properties of N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide?
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 3232100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).