3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide

C22H20N4O3S2 — CID 2392326

IUPAC3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c(=S)n3Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H20N4O3S2/c1-29-19-12-10-18(11-13-19)25-31(27,28)20-9-5-8-17(14-20)21-23-24-22(30)26(21)15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3,(H,24,30)
InChIKeyXAGLSSINMYMHKI-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.47
Rot. Bonds7

About 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide

3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 2392326) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID2392326
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c(=S)n3Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H20N4O3S2/c1-29-19-12-10-18(11-13-19)25-31(27,28)20-9-5-8-17(14-20)21-23-24-22(30)26(21)15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3,(H,24,30)
InChIKeyXAGLSSINMYMHKI-UHFFFAOYSA-N
XLogP4.47
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide (CID 2392326) is 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c(=S)n3Cc3ccccc3)c2)cc1.
What is the InChIKey of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is XAGLSSINMYMHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-29-19-12-10-18(11-13-19)25-31(27,28)20-9-5-8-17(14-20)21-23-24-22(30)26(21)15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3,(H,24,30).
What are the key properties of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 452.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2392326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).