2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide

C13H19N3O3S2 — CID 106250267

IUPAC2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide
SMILESCN1CCC(NS(=O)(=O)CCSc2ccccc2N)C1=O
InChIInChI=1S/C13H19N3O3S2/c1-16-7-6-11(13(16)17)15-21(18,19)9-8-20-12-5-3-2-4-10(12)14/h2-5,11,15H,6-9,14H2,1H3
InChIKeySRLCGOLXJPHFEZ-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.51
Rot. Bonds6

About 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide (PubChem CID 106250267) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide
PubChem CID106250267
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide
SMILESCN1CCC(NS(=O)(=O)CCSc2ccccc2N)C1=O
InChIInChI=1S/C13H19N3O3S2/c1-16-7-6-11(13(16)17)15-21(18,19)9-8-20-12-5-3-2-4-10(12)14/h2-5,11,15H,6-9,14H2,1H3
InChIKeySRLCGOLXJPHFEZ-UHFFFAOYSA-N
XLogP0.51
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide
CID 106022293
1-methyl-2-oxo-3-(sulfamoylamino)pyrrolidine
CID 103682335
3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252839
2-(2-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827317
2-(2-aminophenyl)sulfanyl-N-(2-methylprop-2-enyl)ethanesulfonamide
CID 114615068
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872921
2-(2-aminophenyl)sulfanyl-N-(6-oxo-1H-pyridazin-3-yl)ethanesulfonamide
CID 116786253
2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256330
2-(2-aminophenyl)sulfanyl-N-pyridazin-3-ylethanesulfonamide
CID 116786165
1-cyano-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide
CID 106256229
5-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250243
2-[2-(2-aminophenyl)sulfanylethylsulfonylamino]ethylurea
CID 83116775

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide (CID 106250267) is 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide is CN1CCC(NS(=O)(=O)CCSc2ccccc2N)C1=O.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide?
The InChIKey is SRLCGOLXJPHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-16-7-6-11(13(16)17)15-21(18,19)9-8-20-12-5-3-2-4-10(12)14/h2-5,11,15H,6-9,14H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide has a molecular weight of 329.45 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide is sourced from PubChem (CID 106250267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).