2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C23H26N4O3S2 — CID 23406874

IUPAC2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C23H26N4O3S2/c28-22(24-18-10-4-1-5-11-18)16-31-23-26-25-21(27(23)19-12-6-2-7-13-19)17-32(29,30)20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2,(H,24,28)
InChIKeyRIBLLNXJKDJLQA-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.78
Rot. Bonds8

About 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 23406874) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID23406874
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C23H26N4O3S2/c28-22(24-18-10-4-1-5-11-18)16-31-23-26-25-21(27(23)19-12-6-2-7-13-19)17-32(29,30)20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2,(H,24,28)
InChIKeyRIBLLNXJKDJLQA-UHFFFAOYSA-N
XLogP3.78
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23406982
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 29172805
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23406835
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 23406879
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 23406866

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 23406874) is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is RIBLLNXJKDJLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c28-22(24-18-10-4-1-5-11-18)16-31-23-26-25-21(27(23)19-12-6-2-7-13-19)17-32(29,30)20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2,(H,24,28).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 470.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 23406874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).