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

C15H19NO3S — CID 11514842

IUPAC(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
SMILESCc1ccc(S(=O)(=O)N2[C@H]3C[C@@H]4O[C@]4(C)C[C@]32C)cc1
InChIInChI=1S/C15H19NO3S/c1-10-4-6-11(7-5-10)20(17,18)16-12-8-13-15(3,19-13)9-14(12,16)2/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,14+,15+,16?/m0/s1
InChIKeyJCVDYCILYPUGTC-FIZKIRAISA-N
MW293.39 g/mol
LogP2.08
Rot. Bonds2

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

(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane (PubChem CID 11514842) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
PubChem CID11514842
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
SMILESCc1ccc(S(=O)(=O)N2[C@H]3C[C@@H]4O[C@]4(C)C[C@]32C)cc1
InChIInChI=1S/C15H19NO3S/c1-10-4-6-11(7-5-10)20(17,18)16-12-8-13-15(3,19-13)9-14(12,16)2/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,14+,15+,16?/m0/s1
InChIKeyJCVDYCILYPUGTC-FIZKIRAISA-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

(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11609465
(1S,3R,5R,7R)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 102327207
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
CID 98172762
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
(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
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The IUPAC name of (1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane (CID 11514842) is (1R,3R,5S,7S)-1,3-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)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The canonical SMILES for (1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane is Cc1ccc(S(=O)(=O)N2[C@H]3C[C@@H]4O[C@]4(C)C[C@]32C)cc1.
What is the InChIKey of (1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The InChIKey is JCVDYCILYPUGTC-FIZKIRAISA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-4-6-11(7-5-10)20(17,18)16-12-8-13-15(3,19-13)9-14(12,16)2/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,14+,15+,16?/m0/s1.
What are the key properties of (1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
(1R,3R,5S,7S)-1,3-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)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 11514842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).