(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

C14H19NO3S — CID 101370816

IUPAC(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
SMILESCO[C@@H]1CCC[C@H]2[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-6-8-11(9-7-10)19(16,17)15-12-4-3-5-13(18-2)14(12)15/h6-9,12-14H,3-5H2,1-2H3/t12-,13+,14-,15?/m0/s1
InChIKeyNTKANFYFRMJXOA-MBOZISHXSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds3

About (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane

(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane (PubChem CID 101370816) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
PubChem CID101370816
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
SMILESCO[C@@H]1CCC[C@H]2[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-6-8-11(9-7-10)19(16,17)15-12-4-3-5-13(18-2)14(12)15/h6-9,12-14H,3-5H2,1-2H3/t12-,13+,14-,15?/m0/s1
InChIKeyNTKANFYFRMJXOA-MBOZISHXSA-N
XLogP1.94
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane
CID 101095697
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane (CID 101370816) is (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane is CO[C@@H]1CCC[C@H]2[C@@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
The InChIKey is NTKANFYFRMJXOA-MBOZISHXSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-6-8-11(9-7-10)19(16,17)15-12-4-3-5-13(18-2)14(12)15/h6-9,12-14H,3-5H2,1-2H3/t12-,13+,14-,15?/m0/s1.
What are the key properties of (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane?
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane has a molecular weight of 281.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 101370816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).