1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one

C13H17NO3S2 — CID 3078172

IUPAC1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
SMILESCC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyGFRNBOPKZMLATI-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.47
Rot. Bonds4

About 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one

1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one (PubChem CID 3078172) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
PubChem CID3078172
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
SMILESCC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyGFRNBOPKZMLATI-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Fluorophenyl)sulfonyl)pyrrolidin-2-one
CID 3161862
1-(Phenylsulfonyl)-2-pyrrolidinone
CID 667602
(2E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)(phenylsulfonyl)ethanenitrile
CID 1832447
N-[(2Z)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 9660877
2-Pyrrolidinone, 5-(ethylthio)-1-(phenylsulfonyl)-
CID 3078171
N-(6-(2,4-dioxothiazolidin-3-yl)hexyl) benzenesulfonamide
CID 76329628
2-Pyrrolidinone, 5-ethoxy-1-((3-(methylsulfonyl)phenyl)sulfonyl)-
CID 3086708
3-(2-fluorophenyl)sulfonyl-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 53543560
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 57393121
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
8-[(4-Fluorophenyl)sulfonyl]-4-methyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91920529
3-methyl-1-(2-phenylsulfanylacetyl)-N-propylsulfonylpyrrolidine-3-carboxamide
CID 49778760

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one (CID 3078172) is 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one is CC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
The InChIKey is GFRNBOPKZMLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one?
1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one has a molecular weight of 299.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 3078172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).