1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane

C16H21NO3S — CID 135020322

IUPAC1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane
SMILESCc1ccc(S(=O)(=O)N2CC3C4COC2(C)CC43C)cc1
InChIInChI=1S/C16H21NO3S/c1-11-4-6-12(7-5-11)21(18,19)17-8-13-14-9-20-16(17,3)10-15(13,14)2/h4-7,13-14H,8-10H2,1-3H3
InChIKeyMCMYEDGLYBQNKQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.39
Rot. Bonds2

About 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane

1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane (PubChem CID 135020322) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane.

Molecular Properties

Compound Name1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane
PubChem CID135020322
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane
SMILESCc1ccc(S(=O)(=O)N2CC3C4COC2(C)CC43C)cc1
InChIInChI=1S/C16H21NO3S/c1-11-4-6-12(7-5-11)21(18,19)17-8-13-14-9-20-16(17,3)10-15(13,14)2/h4-7,13-14H,8-10H2,1-3H3
InChIKeyMCMYEDGLYBQNKQ-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134956143
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one
CID 11673943

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane?
The IUPAC name of 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane (CID 135020322) is 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane.
What is the SMILES notation for 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane?
The canonical SMILES for 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane is Cc1ccc(S(=O)(=O)N2CC3C4COC2(C)CC43C)cc1.
What is the InChIKey of 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane?
The InChIKey is MCMYEDGLYBQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-4-6-12(7-5-11)21(18,19)17-8-13-14-9-20-16(17,3)10-15(13,14)2/h4-7,13-14H,8-10H2,1-3H3.
What are the key properties of 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane?
1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane has a molecular weight of 307.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane is sourced from PubChem (CID 135020322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).