(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one

C15H17NO4S — CID 10852253

IUPAC(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one
SMILESCC1=CC[C@@H]2C(=O)OC[C@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-10-3-6-12(7-4-10)21(18,19)16-13-8-5-11(2)14(16)9-20-15(13)17/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyGDFAXSITNMCOPO-ZIAGYGMSSA-N
MW307.37 g/mol
LogP1.63
Rot. Bonds2

About (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one

(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one (PubChem CID 10852253) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one
PubChem CID10852253
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one
SMILESCC1=CC[C@@H]2C(=O)OC[C@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-10-3-6-12(7-4-10)21(18,19)16-13-8-5-11(2)14(16)9-20-15(13)17/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyGDFAXSITNMCOPO-ZIAGYGMSSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-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

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 10945797
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 91970631
(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
CID 11825141
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one?
The IUPAC name of (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one (CID 10852253) is (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one.
What is the SMILES notation for (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one?
The canonical SMILES for (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one is CC1=CC[C@@H]2C(=O)OC[C@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one?
The InChIKey is GDFAXSITNMCOPO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10-3-6-12(7-4-10)21(18,19)16-13-8-5-11(2)14(16)9-20-15(13)17/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one?
(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one has a molecular weight of 307.37 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one is sourced from PubChem (CID 10852253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).