3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane

C20H24N2O2S — CID 74600347

IUPAC3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2C3CCC2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C20H24N2O2S/c1-16-7-11-20(12-8-16)25(23,24)22-18-9-10-19(22)15-21(14-18)13-17-5-3-2-4-6-17/h2-8,11-12,18-19H,9-10,13-15H2,1H3
InChIKeyLZIAIKFDZYAHGW-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.03
Rot. Bonds4

About 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane

3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 74600347) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID74600347
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2C3CCC2CN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C20H24N2O2S/c1-16-7-11-20(12-8-16)25(23,24)22-18-9-10-19(22)15-21(14-18)13-17-5-3-2-4-6-17/h2-8,11-12,18-19H,9-10,13-15H2,1H3
InChIKeyLZIAIKFDZYAHGW-UHFFFAOYSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide
CID 14307755
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol
CID 10981579
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
CID 86602001
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane (CID 74600347) is 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane is Cc1ccc(S(=O)(=O)N2C3CCC2CN(Cc2ccccc2)C3)cc1.
What is the InChIKey of 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is LZIAIKFDZYAHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-16-7-11-20(12-8-16)25(23,24)22-18-9-10-19(22)15-21(14-18)13-17-5-3-2-4-6-17/h2-8,11-12,18-19H,9-10,13-15H2,1H3.
What are the key properties of 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane?
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 356.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 74600347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).