1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one

C14H17NO3S — CID 21310580

IUPAC1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(C)(C2)C3=O)cc1
InChIInChI=1S/C14H17NO3S/c1-10-3-5-12(6-4-10)19(17,18)15-8-11-7-14(2,9-15)13(11)16/h3-6,11H,7-9H2,1-2H3
InChIKeyWDQLNGLUKABYTC-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.59
Rot. Bonds2

About 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one

1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one (PubChem CID 21310580) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
PubChem CID21310580
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(C)(C2)C3=O)cc1
InChIInChI=1S/C14H17NO3S/c1-10-3-5-12(6-4-10)19(17,18)15-8-11-7-14(2,9-15)13(11)16/h3-6,11H,7-9H2,1-2H3
InChIKeyWDQLNGLUKABYTC-UHFFFAOYSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one
CID 102175799
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one (CID 21310580) is 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one is Cc1ccc(S(=O)(=O)N2CC3CC(C)(C2)C3=O)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one?
The InChIKey is WDQLNGLUKABYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-3-5-12(6-4-10)19(17,18)15-8-11-7-14(2,9-15)13(11)16/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one?
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one has a molecular weight of 279.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 21310580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).