(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one

C13H17NO3S — CID 57001804

IUPAC(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC(=O)N2C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-6-12(7-4-10)18(16,17)9-11-5-8-13(15)14(11)2/h3-4,6-7,11H,5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyARFADFUXFDADJH-NSHDSACASA-N
MW267.35 g/mol
LogP1.39
Rot. Bonds3

About (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one

(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one (PubChem CID 57001804) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
PubChem CID57001804
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC(=O)N2C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-6-12(7-4-10)18(16,17)9-11-5-8-13(15)14(11)2/h3-4,6-7,11H,5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyARFADFUXFDADJH-NSHDSACASA-N
XLogP1.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5200709
(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 875861
1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
CID 893368
2-Methyl-1-({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)piperidine
CID 3238472
1-({1-[(4-Methylphenyl)sulfonyl]cyclopropyl}carbonyl)azepane
CID 3239091
N-cyclopentyl-1-[(4-methylphenyl)sulfonyl]cyclopropanecarboxamide
CID 3241615
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5243057
N-cyclohexyl-N-methyl-3-[(4-methylphenyl)sulfonyl]propanamide
CID 6457597
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)pentanamide
CID 4244101

Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one (CID 57001804) is (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)C[C@@H]2CCC(=O)N2C)cc1.
What is the InChIKey of (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The InChIKey is ARFADFUXFDADJH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-6-12(7-4-10)18(16,17)9-11-5-8-13(15)14(11)2/h3-4,6-7,11H,5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one is sourced from PubChem (CID 57001804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).