4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide

C21H34N4O2S2 — CID 91519389

IUPAC4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
SMILESCCCCCCCCCCCCCc1nc(=S)n(-c2ccc(S(N)(=O)=O)cc2)[nH]1
InChIInChI=1S/C21H34N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-23-21(28)25(24-20)18-14-16-19(17-15-18)29(22,26)27/h14-17H,2-13H2,1H3,(H2,22,26,27)(H,23,24,28)
InChIKeyXQOFAYSRQKEMOZ-UHFFFAOYSA-N
MW438.66 g/mol
LogP5.43
Rot. Bonds14

About 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide

4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide (PubChem CID 91519389) has the molecular formula C21H34N4O2S2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
PubChem CID91519389
Molecular FormulaC21H34N4O2S2
Molecular Weight438.66 g/mol
Exact Mass438.21
IUPAC Name4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
SMILESCCCCCCCCCCCCCc1nc(=S)n(-c2ccc(S(N)(=O)=O)cc2)[nH]1
InChIInChI=1S/C21H34N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-23-21(28)25(24-20)18-14-16-19(17-15-18)29(22,26)27/h14-17H,2-13H2,1H3,(H2,22,26,27)(H,23,24,28)
InChIKeyXQOFAYSRQKEMOZ-UHFFFAOYSA-N
XLogP5.43
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nonylbenzenesulfonamide
CID 19845394
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
4-[2-(4-chlorophenyl)-4-hexylimidazol-1-yl]benzenesulfonamide
CID 22997947
4-(3-but-1-en-2-yl-5-oxo-1H-1,2,4-triazol-2-yl)benzenesulfonamide
CID 142901411
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
4-sulfanylidene-2-undecyl-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
CID 134603490
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
CID 71761640
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273

Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide (CID 91519389) is 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide is CCCCCCCCCCCCCc1nc(=S)n(-c2ccc(S(N)(=O)=O)cc2)[nH]1.
What is the InChIKey of 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
The InChIKey is XQOFAYSRQKEMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-23-21(28)25(24-20)18-14-16-19(17-15-18)29(22,26)27/h14-17H,2-13H2,1H3,(H2,22,26,27)(H,23,24,28).
What are the key properties of 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide?
4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide has a molecular weight of 438.66 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanylidene-5-tridecyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 91519389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).