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

C18H19FN4O2S2 — CID 3840560

IUPACN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C18H19FN4O2S2/c1-2-23-17(20-21-18(23)26)16(12-13-6-4-3-5-7-13)22-27(24,25)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H,21,26)
InChIKeyGXRGMVGBNPHPTG-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.36
Rot. Bonds7

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

N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (PubChem CID 3840560) has the molecular formula C18H19FN4O2S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
PubChem CID3840560
Molecular FormulaC18H19FN4O2S2
Molecular Weight406.51 g/mol
Exact Mass406.09
IUPAC NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C18H19FN4O2S2/c1-2-23-17(20-21-18(23)26)16(12-13-6-4-3-5-7-13)22-27(24,25)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H,21,26)
InChIKeyGXRGMVGBNPHPTG-UHFFFAOYSA-N
XLogP3.36
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (CID 3840560) is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is CCn1c(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is GXRGMVGBNPHPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S2/c1-2-23-17(20-21-18(23)26)16(12-13-6-4-3-5-7-13)22-27(24,25)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H,21,26).
What are the key properties of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3840560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).