8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

C19H23NO3S — CID 135013196

IUPAC8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(C)C3=O
InChIInChI=1S/C19H23NO3S/c1-12-4-6-16(7-5-12)24(22,23)20-10-15-8-17-13(2)9-19(15,11-20)18(21)14(17)3/h4-7,9,14-15,17H,8,10-11H2,1-3H3
InChIKeyPQIWOZHLTRNKMH-UHFFFAOYSA-N
MW345.46 g/mol
LogP2.79
Rot. Bonds2

About 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (PubChem CID 135013196) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.

Molecular Properties

Compound Name8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
PubChem CID135013196
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(C)C3=O
InChIInChI=1S/C19H23NO3S/c1-12-4-6-16(7-5-12)24(22,23)20-10-15-8-17-13(2)9-19(15,11-20)18(21)14(17)3/h4-7,9,14-15,17H,8,10-11H2,1-3H3
InChIKeyPQIWOZHLTRNKMH-UHFFFAOYSA-N
XLogP2.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013194
11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 74370953
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one
CID 57341204
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341

Frequently Asked Questions

What is the IUPAC name of 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The IUPAC name of 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (CID 135013196) is 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.
What is the SMILES notation for 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The canonical SMILES for 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is CC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(C)C3=O.
What is the InChIKey of 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The InChIKey is PQIWOZHLTRNKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12-4-6-16(7-5-12)24(22,23)20-10-15-8-17-13(2)9-19(15,11-20)18(21)14(17)3/h4-7,9,14-15,17H,8,10-11H2,1-3H3.
What are the key properties of 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one has a molecular weight of 345.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is sourced from PubChem (CID 135013196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).