[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide

C11H14N2O3S2 — CID 168682592

IUPAC[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2ccc(S)cc2)C1
InChIInChI=1S/C11H14N2O3S2/c12-18(15,16)7-8-5-11(14)13(6-8)9-1-3-10(17)4-2-9/h1-4,8,17H,5-7H2,(H2,12,15,16)
InChIKeyHWRTXUVLVPVPSL-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.62
Rot. Bonds3

About [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide

[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682592) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID168682592
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2ccc(S)cc2)C1
InChIInChI=1S/C11H14N2O3S2/c12-18(15,16)7-8-5-11(14)13(6-8)9-1-3-10(17)4-2-9/h1-4,8,17H,5-7H2,(H2,12,15,16)
InChIKeyHWRTXUVLVPVPSL-UHFFFAOYSA-N
XLogP0.62
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
[1-[4-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683084
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683247
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(4-benzoylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682571
[1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681795
[1-(3-chloro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682499
[1-[4-(2-methylimidazol-1-yl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681755
[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683033
[1-[6-(diethylamino)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680793
[1-(4-butan-2-yloxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680272
[1-(2-fluoro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683056

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide (CID 168682592) is [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2ccc(S)cc2)C1.
What is the InChIKey of [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HWRTXUVLVPVPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c12-18(15,16)7-8-5-11(14)13(6-8)9-1-3-10(17)4-2-9/h1-4,8,17H,5-7H2,(H2,12,15,16).
What are the key properties of [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide?
[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 286.38 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).