(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane

C17H23NO3S — CID 11609465

IUPAC(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
SMILESCc1ccc(S(=O)(=O)N2[C@H]3C[C@]4(C(C)C)O[C@@H]4C[C@]32C)cc1
InChIInChI=1S/C17H23NO3S/c1-11(2)17-9-14-16(4,10-15(17)21-17)18(14)22(19,20)13-7-5-12(3)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15+,16+,17+,18?/m0/s1
InChIKeySQNUULGDYOQNRY-QHBCJLDCSA-N
MW321.44 g/mol
LogP2.71
Rot. Bonds3

About (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane

(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane (PubChem CID 11609465) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
PubChem CID11609465
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
SMILESCc1ccc(S(=O)(=O)N2[C@H]3C[C@]4(C(C)C)O[C@@H]4C[C@]32C)cc1
InChIInChI=1S/C17H23NO3S/c1-11(2)17-9-14-16(4,10-15(17)21-17)18(14)22(19,20)13-7-5-12(3)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15+,16+,17+,18?/m0/s1
InChIKeySQNUULGDYOQNRY-QHBCJLDCSA-N
XLogP2.71
TPSA49.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.71
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,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,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11514842
(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
1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
CID 10756585
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
CID 98172762
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The IUPAC name of (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) is (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane.
What is the SMILES notation for (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The canonical SMILES for (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane is Cc1ccc(S(=O)(=O)N2[C@H]3C[C@]4(C(C)C)O[C@@H]4C[C@]32C)cc1.
What is the InChIKey of (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
The InChIKey is SQNUULGDYOQNRY-QHBCJLDCSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11(2)17-9-14-16(4,10-15(17)21-17)18(14)22(19,20)13-7-5-12(3)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15+,16+,17+,18?/m0/s1.
What are the key properties of (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane?
(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane has a molecular weight of 321.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 11609465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).