[1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C16H19N3O3S — CID 168682033

IUPAC[1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(CCc2nccc3ccccc23)C1
InChIInChI=1S/C16H19N3O3S/c17-23(21,22)11-12-9-16(20)19(10-12)8-6-15-14-4-2-1-3-13(14)5-7-18-15/h1-5,7,12H,6,8-11H2,(H2,17,21,22)
InChIKeyUVKZSDVBZWCMEX-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.91
Rot. Bonds5

About [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682033) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682033
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(CCc2nccc3ccccc23)C1
InChIInChI=1S/C16H19N3O3S/c17-23(21,22)11-12-9-16(20)19(10-12)8-6-15-14-4-2-1-3-13(14)5-7-18-15/h1-5,7,12H,6,8-11H2,(H2,17,21,22)
InChIKeyUVKZSDVBZWCMEX-UHFFFAOYSA-N
XLogP0.91
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(1,3-oxazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682022
[1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681654
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680902
[1-[2-(benzimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682038
[1-[2-(1H-indazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682006
(5-oxo-1-quinolin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683221
[1-[2-(4-tert-butylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680607
[1-(1,7-naphthyridin-8-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683370
[1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681951
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681596
[5-oxo-1-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidin-3-yl]methanesulfonamide
CID 168681920

Frequently Asked Questions

What is the IUPAC name of [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682033) is [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(CCc2nccc3ccccc23)C1.
What is the InChIKey of [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is UVKZSDVBZWCMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c17-23(21,22)11-12-9-16(20)19(10-12)8-6-15-14-4-2-1-3-13(14)5-7-18-15/h1-5,7,12H,6,8-11H2,(H2,17,21,22).
What are the key properties of [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-isoquinolin-1-ylethyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).