(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one

C15H17NO4S — CID 11673943

IUPAC(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H]4C(=O)OC[C@@]342)cc1
InChIInChI=1S/C15H17NO4S/c1-10-2-4-12(5-3-10)21(18,19)16-7-6-11-8-13-14(17)20-9-15(11,13)16/h2-5,11,13H,6-9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyDRCWHAPLDKYIJP-OSAQELSMSA-N
MW307.37 g/mol
LogP1.32
Rot. Bonds2

About (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one

(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one (PubChem CID 11673943) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one.

Molecular Properties

Compound Name(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one
PubChem CID11673943
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H]4C(=O)OC[C@@]342)cc1
InChIInChI=1S/C15H17NO4S/c1-10-2-4-12(5-3-10)21(18,19)16-7-6-11-8-13-14(17)20-9-15(11,13)16/h2-5,11,13H,6-9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyDRCWHAPLDKYIJP-OSAQELSMSA-N
XLogP1.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one with MolForge

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Related Compounds

(1S,12S)-15-(4-methylphenyl)sulfonyl-10-oxa-9,15-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one
CID 166448665
1-(4-methylphenyl)sulfonyl-5,6a-diphenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole
CID 76517385
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
(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
(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
CID 135009638
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one?
The IUPAC name of (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one (CID 11673943) is (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one.
What is the SMILES notation for (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one?
The canonical SMILES for (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one is Cc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H]4C(=O)OC[C@@]342)cc1.
What is the InChIKey of (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one?
The InChIKey is DRCWHAPLDKYIJP-OSAQELSMSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10-2-4-12(5-3-10)21(18,19)16-7-6-11-8-13-14(17)20-9-15(11,13)16/h2-5,11,13H,6-9H2,1H3/t11-,13+,15-/m1/s1.
What are the key properties of (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one?
(1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one has a molecular weight of 307.37 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-2-(4-methylphenyl)sulfonyl-9-oxa-2-azatricyclo[5.3.0.01,5]decan-8-one is sourced from PubChem (CID 11673943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).