3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C12H13NO3S — CID 10956008

IUPAC3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=C1CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C12H13NO3S/c1-9-3-5-11(6-4-9)17(15,16)13-8-7-10(2)12(13)14/h3-6H,2,7-8H2,1H3
InChIKeyFBMTWOKHTVLHLR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.47
Rot. Bonds2

About 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 10956008) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID10956008
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=C1CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C12H13NO3S/c1-9-3-5-11(6-4-9)17(15,16)13-8-7-10(2)12(13)14/h3-6H,2,7-8H2,1H3
InChIKeyFBMTWOKHTVLHLR-UHFFFAOYSA-N
XLogP1.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[(E)-[3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-ylidene]methyl]silane
CID 102434471
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene
CID 177484771
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
CID 102069126
1-(4-methylphenyl)sulfonyl-4-thiophen-2-yl-2,3-dihydropyridin-6-one
CID 164898018
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
1-(4-methylphenyl)sulfonyl-4-trimethylsilyl-2,3-dihydrocyclopenta[b]pyrrol-5-one
CID 101058095

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 10956008) is 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is C=C1CCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is FBMTWOKHTVLHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-3-5-11(6-4-9)17(15,16)13-8-7-10(2)12(13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 251.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 10956008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).