(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one

C13H17NO4S — CID 101404102

IUPAC(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@@H](O)C2(C)C)cc1
InChIInChI=1S/C13H17NO4S/c1-9-4-6-10(7-5-9)19(17,18)14-8-11(15)12(16)13(14,2)3/h4-7,12,16H,8H2,1-3H3/t12-/m1/s1
InChIKeyRAJONXYSZBTRKN-GFCCVEGCSA-N
MW283.35 g/mol
LogP0.71
Rot. Bonds2

About (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one

(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one (PubChem CID 101404102) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
PubChem CID101404102
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@@H](O)C2(C)C)cc1
InChIInChI=1S/C13H17NO4S/c1-9-4-6-10(7-5-9)19(17,18)14-8-11(15)12(16)13(14,2)3/h4-7,12,16H,8H2,1-3H3/t12-/m1/s1
InChIKeyRAJONXYSZBTRKN-GFCCVEGCSA-N
XLogP0.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
CID 91087239
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one?
The IUPAC name of (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one (CID 101404102) is (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one.
What is the SMILES notation for (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one?
The canonical SMILES for (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)[C@@H](O)C2(C)C)cc1.
What is the InChIKey of (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one?
The InChIKey is RAJONXYSZBTRKN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-4-6-10(7-5-9)19(17,18)14-8-11(15)12(16)13(14,2)3/h4-7,12,16H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one?
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one has a molecular weight of 283.35 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one is sourced from PubChem (CID 101404102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).