2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide

C20H26N4O3S — CID 47075896

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide
SMILESCC(C)C(NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C1CC1)c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-13(2)18(14-6-4-3-5-7-14)21-17(25)12-28(26,27)20-23-22-19(15-8-9-15)24(20)16-10-11-16/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,21,25)
InChIKeyOQOXIOGJCWYMDS-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.78
Rot. Bonds8

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide (PubChem CID 47075896) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide
PubChem CID47075896
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide
SMILESCC(C)C(NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C1CC1)c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-13(2)18(14-6-4-3-5-7-14)21-17(25)12-28(26,27)20-23-22-19(15-8-9-15)24(20)16-10-11-16/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,21,25)
InChIKeyOQOXIOGJCWYMDS-UHFFFAOYSA-N
XLogP2.78
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
2-(benzenesulfonyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 112795627
2-bromo-N-(2-methyl-1-phenylpropyl)acetamide
CID 10492239
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9026327
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9027657
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46672881
N-(2-methyl-1-phenylpropyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 18200681
2-(4-aminopiperidin-1-yl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 79322682
2-amino-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 119273385
2-(methylamino)-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 119693512
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 78812996

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide (CID 47075896) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide is CC(C)C(NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C1CC1)c1ccccc1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide?
The InChIKey is OQOXIOGJCWYMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(2)18(14-6-4-3-5-7-14)21-17(25)12-28(26,27)20-23-22-19(15-8-9-15)24(20)16-10-11-16/h3-7,13,15-16,18H,8-12H2,1-2H3,(H,21,25).
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide has a molecular weight of 402.52 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methyl-1-phenylpropyl)acetamide is sourced from PubChem (CID 47075896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).