2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide

C22H26N4O3S2 — CID 23406478

IUPAC2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H26N4O3S2/c1-4-19(21(27)23-18-14-10-9-11-16(18)3)30-22-25-24-20(26(22)5-2)15-31(28,29)17-12-7-6-8-13-17/h6-14,19H,4-5,15H2,1-3H3,(H,23,27)
InChIKeyJSKDJBHGYQLSGO-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.09
Rot. Bonds9

About 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide

2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide (PubChem CID 23406478) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
PubChem CID23406478
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H26N4O3S2/c1-4-19(21(27)23-18-14-10-9-11-16(18)3)30-22-25-24-20(26(22)5-2)15-31(28,29)17-12-7-6-8-13-17/h6-14,19H,4-5,15H2,1-3H3,(H,23,27)
InChIKeyJSKDJBHGYQLSGO-UHFFFAOYSA-N
XLogP4.09
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
CID 23406537
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 21013519
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
methyl 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406299
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772263
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 23406322
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide (CID 23406478) is 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide is CCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The InChIKey is JSKDJBHGYQLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-19(21(27)23-18-14-10-9-11-16(18)3)30-22-25-24-20(26(22)5-2)15-31(28,29)17-12-7-6-8-13-17/h6-14,19H,4-5,15H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide has a molecular weight of 458.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 23406478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).