(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C13H17NO3S — CID 15193420

IUPAC(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2=O)cc1
InChIInChI=1S/C13H17NO3S/c1-9-4-6-12(7-5-9)18(16,17)14-8-10(2)11(3)13(14)15/h4-7,10-11H,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyAREXEIGCJFLKBI-WDEREUQCSA-N
MW267.35 g/mol
LogP1.80
Rot. Bonds2

About (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 15193420) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID15193420
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2=O)cc1
InChIInChI=1S/C13H17NO3S/c1-9-4-6-12(7-5-9)18(16,17)14-8-10(2)11(3)13(14)15/h4-7,10-11H,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyAREXEIGCJFLKBI-WDEREUQCSA-N
XLogP1.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 563071
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4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzenesulfonamide
CID 71602411
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
4-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 2316976
1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
2-Propyl-pentanoic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
CID 11099458
1-(Phenylsulfonyl)-2-pyrrolidinone
CID 667602
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CID 889524

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 15193420) is (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C[C@H](C)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is AREXEIGCJFLKBI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-4-6-12(7-5-9)18(16,17)14-8-10(2)11(3)13(14)15/h4-7,10-11H,8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 15193420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).