(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C13H17NO3S — CID 11021870

IUPAC(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C13H17NO3S/c1-9-4-6-12(7-5-9)18(16,17)14-11(3)10(2)8-13(14)15/h4-7,10-11H,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyXYTGWOOEBJPLPB-MNOVXSKESA-N
MW267.35 g/mol
LogP1.94
Rot. Bonds2

About (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 11021870) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID11021870
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C13H17NO3S/c1-9-4-6-12(7-5-9)18(16,17)14-11(3)10(2)8-13(14)15/h4-7,10-11H,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyXYTGWOOEBJPLPB-MNOVXSKESA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 11021870) is (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is XYTGWOOEBJPLPB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-4-6-12(7-5-9)18(16,17)14-11(3)10(2)8-13(14)15/h4-7,10-11H,8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 11021870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).