(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane

C15H19NO3S — CID 11522162

IUPAC(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
SMILESCc1ccc(S(=O)(=O)N2[C@]3(C)C[C@H]4O[C@H]4C[C@]23C)cc1
InChIInChI=1S/C15H19NO3S/c1-10-4-6-11(7-5-10)20(17,18)16-14(2)8-12-13(19-12)9-15(14,16)3/h4-7,12-13H,8-9H2,1-3H3/t12-,13+,14-,15+,16?
InChIKeyYGVNUGNRWIBDSR-GJZITSJHSA-N
MW293.39 g/mol
LogP2.08
Rot. Bonds2

About (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane

(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane (PubChem CID 11522162) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
PubChem CID11522162
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
SMILESCc1ccc(S(=O)(=O)N2[C@]3(C)C[C@H]4O[C@H]4C[C@]23C)cc1
InChIInChI=1S/C15H19NO3S/c1-10-4-6-11(7-5-10)20(17,18)16-14(2)8-12-13(19-12)9-15(14,16)3/h4-7,12-13H,8-9H2,1-3H3/t12-,13+,14-,15+,16?
InChIKeyYGVNUGNRWIBDSR-GJZITSJHSA-N
XLogP2.08
TPSA49.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.08
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

(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]
CID 12033703
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 12025296
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118624689
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The IUPAC name of (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane (CID 11522162) is (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane.
What is the SMILES notation for (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The canonical SMILES for (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane is Cc1ccc(S(=O)(=O)N2[C@]3(C)C[C@H]4O[C@H]4C[C@]23C)cc1.
What is the InChIKey of (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The InChIKey is YGVNUGNRWIBDSR-GJZITSJHSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-4-6-11(7-5-10)20(17,18)16-14(2)8-12-13(19-12)9-15(14,16)3/h4-7,12-13H,8-9H2,1-3H3/t12-,13+,14-,15+,16?.
What are the key properties of (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane has a molecular weight of 293.39 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 11522162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).