[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

C17H24N2O4S — CID 72936739

IUPAC[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2N2CCS(=O)(=O)CC2)C[C@]1(C)O
InChIInChI=1S/C17H24N2O4S/c1-13-11-19(12-17(13,2)21)16(20)14-5-3-4-6-15(14)18-7-9-24(22,23)10-8-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyZFLIFDHRXJGIJG-DYVFJYSZSA-N
MW352.46 g/mol
LogP0.76
Rot. Bonds2

About [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (PubChem CID 72936739) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
PubChem CID72936739
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2N2CCS(=O)(=O)CC2)C[C@]1(C)O
InChIInChI=1S/C17H24N2O4S/c1-13-11-19(12-17(13,2)21)16(20)14-5-3-4-6-15(14)18-7-9-24(22,23)10-8-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyZFLIFDHRXJGIJG-DYVFJYSZSA-N
XLogP0.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (CID 72936739) is [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccccc2N2CCS(=O)(=O)CC2)C[C@]1(C)O.
What is the InChIKey of [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is ZFLIFDHRXJGIJG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-11-19(12-17(13,2)21)16(20)14-5-3-4-6-15(14)18-7-9-24(22,23)10-8-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 352.46 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72936739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).