2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide

C12H17N3O4S — CID 106181130

IUPAC2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NC2CNC(=O)C2)cc1
InChIInChI=1S/C12H17N3O4S/c13-9-1-3-11(4-2-9)19-5-6-20(17,18)15-10-7-12(16)14-8-10/h1-4,10,15H,5-8,13H2,(H,14,16)
InChIKeyVRCGZYPAHCFYBO-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.54
Rot. Bonds6

About 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide

2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide (PubChem CID 106181130) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
PubChem CID106181130
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NC2CNC(=O)C2)cc1
InChIInChI=1S/C12H17N3O4S/c13-9-1-3-11(4-2-9)19-5-6-20(17,18)15-10-7-12(16)14-8-10/h1-4,10,15H,5-8,13H2,(H,14,16)
InChIKeyVRCGZYPAHCFYBO-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-[(4-phenoxyphenyl)carbamoyl]butane-1-sulfonic acid
CID 24901639
N-(4-ethoxyphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
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2-[(4-ethoxyphenyl)(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide
CID 2259761
N-butan-2-yl-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
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N~1~-cyclopentyl-N~2~-(methylsulfonyl)-N~2~-(4-phenoxyphenyl)alaninamide
CID 2929647
N-(4-ethoxyphenyl)-1-(ethylsulfonyl)-4-piperidinecarboxamide
CID 2953626
2-(acetylamino)-N-(4-methoxyphenyl)-4-(methylsulfonyl)butanamide
CID 3236464
2-Acetamido-4-methanesulfonyl-N-(4-phenoxyphenyl)butanamide
CID 4141385
N-(2-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}ethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 16029811
1-(4-methoxyphenyl)-5-oxo-N-{2-[(4-phenylpiperazin-1-yl)sulfonyl]ethyl}pyrrolidine-3-carboxamide
CID 16029881
2-[N-(4-Ethoxyphenyl)methanesulfonamido]-N-(4-methoxyphenyl)propanamide
CID 2911976
Cambridge id 7204533
CID 2930263

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide (CID 106181130) is 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide is Nc1ccc(OCCS(=O)(=O)NC2CNC(=O)C2)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
The InChIKey is VRCGZYPAHCFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-9-1-3-11(4-2-9)19-5-6-20(17,18)15-10-7-12(16)14-8-10/h1-4,10,15H,5-8,13H2,(H,14,16).
What are the key properties of 2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide?
2-(4-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-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide is sourced from PubChem (CID 106181130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).