3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene

C22H25NO2S — CID 101441669

IUPAC3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene
SMILESCC1=CC2(C)CC(c3ccccc3)(C1)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO2S/c1-17-9-11-20(12-10-17)26(24,25)23-16-22(19-7-5-4-6-8-19)14-18(2)13-21(23,3)15-22/h4-13H,14-16H2,1-3H3
InChIKeyXSQIBMWUOFNBHH-UHFFFAOYSA-N
MW367.51 g/mol
LogP4.44
Rot. Bonds3

About 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene

3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene (PubChem CID 101441669) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene.

Molecular Properties

Compound Name3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene
PubChem CID101441669
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene
SMILESCC1=CC2(C)CC(c3ccccc3)(C1)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO2S/c1-17-9-11-20(12-10-17)26(24,25)23-16-22(19-7-5-4-6-8-19)14-18(2)13-21(23,3)15-22/h4-13H,14-16H2,1-3H3
InChIKeyXSQIBMWUOFNBHH-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione
CID 122233237
4-methylidene-1'-(4-methylphenyl)sulfonylspiro[1,2-dihydronaphthalene-3,2'-aziridine]
CID 15544069
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
6,6-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2,3-dihydropyridine
CID 15440132
1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
CID 76517385
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene?
The IUPAC name of 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene (CID 101441669) is 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene.
What is the SMILES notation for 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene?
The canonical SMILES for 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene is CC1=CC2(C)CC(c3ccccc3)(C1)CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene?
The InChIKey is XSQIBMWUOFNBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-17-9-11-20(12-10-17)26(24,25)23-16-22(19-7-5-4-6-8-19)14-18(2)13-21(23,3)15-22/h4-13H,14-16H2,1-3H3.
What are the key properties of 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene?
3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene has a molecular weight of 367.51 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-(4-methylphenyl)sulfonyl-1-phenyl-6-azabicyclo[3.2.1]oct-3-ene is sourced from PubChem (CID 101441669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).