2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide

C12H17N3O4S — CID 106180836

IUPAC2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
SMILESNc1cccc(OCCS(=O)(=O)NC2CNC(=O)C2)c1
InChIInChI=1S/C12H17N3O4S/c13-9-2-1-3-11(6-9)19-4-5-20(17,18)15-10-7-12(16)14-8-10/h1-3,6,10,15H,4-5,7-8,13H2,(H,14,16)
InChIKeyVNSNZDQHHWRNHU-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.54
Rot. Bonds6

About 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide

2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide (PubChem CID 106180836) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
PubChem CID106180836
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
SMILESNc1cccc(OCCS(=O)(=O)NC2CNC(=O)C2)c1
InChIInChI=1S/C12H17N3O4S/c13-9-2-1-3-11(6-9)19-4-5-20(17,18)15-10-7-12(16)14-8-10/h1-3,6,10,15H,4-5,7-8,13H2,(H,14,16)
InChIKeyVNSNZDQHHWRNHU-UHFFFAOYSA-N
XLogP-0.54
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 16822423
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]propane-1-sulfonamide
CID 16822470
N-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-oxopyrrolidin-3-yl)propane-1-sulfonamide
CID 18573460
5-(2,4-dioxoimidazolidin-1-yl)-N-(4-fluoro-3-propan-2-yloxyphenyl)pentane-1-sulfonamide
CID 134540949
N~2~-(3-methoxyphenyl)-N~2~-(methylsulfonyl)-N-pentan-2-ylglycinamide
CID 16469568
(2R)-1-propylsulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 40145390
(2S)-1-propylsulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 40145391
1-propylsulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 42943368
1-propylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 55679489
N-(2-fluoro-5-methoxyphenyl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 80220867
N-(4-fluoro-3-methoxyphenyl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 114840113
4,4-difluoro-N-[3-(2-methylsulfonylethoxy)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120349299

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide (CID 106180836) is 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide is Nc1cccc(OCCS(=O)(=O)NC2CNC(=O)C2)c1.
What is the InChIKey of 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
The InChIKey is VNSNZDQHHWRNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-9-2-1-3-11(6-9)19-4-5-20(17,18)15-10-7-12(16)14-8-10/h1-3,6,10,15H,4-5,7-8,13H2,(H,14,16).
What are the key properties of 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide is sourced from PubChem (CID 106180836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).