2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone

C17H22N4O3S — CID 121150838

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(n3ccnn3)C2)cc1
InChIInChI=1S/C17H22N4O3S/c1-13(2)25(23,24)16-5-3-14(4-6-16)11-17(22)20-9-7-15(12-20)21-10-8-18-19-21/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3
InChIKeyARVDLJCTNFWMER-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.48
Rot. Bonds5

About 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone

2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 121150838) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID121150838
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(n3ccnn3)C2)cc1
InChIInChI=1S/C17H22N4O3S/c1-13(2)25(23,24)16-5-3-14(4-6-16)11-17(22)20-9-7-15(12-20)21-10-8-18-19-21/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3
InChIKeyARVDLJCTNFWMER-UHFFFAOYSA-N
XLogP1.48
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154692
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99987917
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
3-fluoro-N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150849
N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 121150939
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877381
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566081

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone (CID 121150838) is 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(n3ccnn3)C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ARVDLJCTNFWMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-13(2)25(23,24)16-5-3-14(4-6-16)11-17(22)20-9-7-15(12-20)21-10-8-18-19-21/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 362.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121150838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).