1-(benzenesulfonyl)-5-methylpyrrolidin-3-one

C11H13NO3S — CID 135078565

IUPAC1-(benzenesulfonyl)-5-methylpyrrolidin-3-one
SMILESCC1CC(=O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO3S/c1-9-7-10(13)8-12(9)16(14,15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyFBLYIQSQQOJKPL-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.04
Rot. Bonds2

About 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one

1-(benzenesulfonyl)-5-methylpyrrolidin-3-one (PubChem CID 135078565) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methylpyrrolidin-3-one
PubChem CID135078565
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(benzenesulfonyl)-5-methylpyrrolidin-3-one
SMILESCC1CC(=O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13NO3S/c1-9-7-10(13)8-12(9)16(14,15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyFBLYIQSQQOJKPL-UHFFFAOYSA-N
XLogP1.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one?
The IUPAC name of 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one (CID 135078565) is 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one is CC1CC(=O)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one?
The InChIKey is FBLYIQSQQOJKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-9-7-10(13)8-12(9)16(14,15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one?
1-(benzenesulfonyl)-5-methylpyrrolidin-3-one has a molecular weight of 239.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methylpyrrolidin-3-one is sourced from PubChem (CID 135078565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).