6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene

C21H21NO2S — CID 102168239

IUPAC6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
SMILESCc1ccc(S(=O)(=O)N2CC3C=CCC2C=C3c2ccccc2)cc1
InChIInChI=1S/C21H21NO2S/c1-16-10-12-20(13-11-16)25(23,24)22-15-18-8-5-9-19(22)14-21(18)17-6-3-2-4-7-17/h2-8,10-14,18-19H,9,15H2,1H3
InChIKeyDYVHXWLNQUUXRK-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.03
Rot. Bonds3

About 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene

6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene (PubChem CID 102168239) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
PubChem CID102168239
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
SMILESCc1ccc(S(=O)(=O)N2CC3C=CCC2C=C3c2ccccc2)cc1
InChIInChI=1S/C21H21NO2S/c1-16-10-12-20(13-11-16)25(23,24)22-15-18-8-5-9-19(22)14-21(18)17-6-3-2-4-7-17/h2-8,10-14,18-19H,9,15H2,1H3
InChIKeyDYVHXWLNQUUXRK-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.03
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

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
1'-((4-Methylphenyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)
CID 9797987
6-[(4-Methylphenyl)sulfonyl]-6-azabicyclo[3.2.1]octane
CID 613677
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
4-Methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 2911561
1-(4-Methylbenzenesulfonyl)-2-phenylaziridine
CID 576319
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]
CID 2729788
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
1H-3-Benzazepine,2,3,4,5-tetrahydro-3-[(4-methylphenyl)sulfonyl]-
CID 260976
1-(Benzenesulfonyl)-4-benzylpiperidine
CID 727417
4-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-benzenesulfonamide
CID 10809938

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene (CID 102168239) is 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene is Cc1ccc(S(=O)(=O)N2CC3C=CCC2C=C3c2ccccc2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene?
The InChIKey is DYVHXWLNQUUXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-16-10-12-20(13-11-16)25(23,24)22-15-18-8-5-9-19(22)14-21(18)17-6-3-2-4-7-17/h2-8,10-14,18-19H,9,15H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene?
6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene has a molecular weight of 351.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene is sourced from PubChem (CID 102168239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).