(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one

C13H13NO4S — CID 10945797

IUPAC(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3C=CC(=O)[C@H]2CO3)cc1
InChIInChI=1S/C13H13NO4S/c1-9-2-4-10(5-3-9)19(16,17)14-11-8-18-13(14)7-6-12(11)15/h2-7,11,13H,8H2,1H3/t11-,13+/m1/s1
InChIKeyWUWMKUZLLXXFEM-YPMHNXCESA-N
MW279.32 g/mol
LogP0.85
Rot. Bonds2

About (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 10945797) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID10945797
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3C=CC(=O)[C@H]2CO3)cc1
InChIInChI=1S/C13H13NO4S/c1-9-2-4-10(5-3-9)19(16,17)14-11-8-18-13(14)7-6-12(11)15/h2-7,11,13H,8H2,1H3/t11-,13+/m1/s1
InChIKeyWUWMKUZLLXXFEM-YPMHNXCESA-N
XLogP0.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
CID 11825141
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1R,5S)-6-methyl-9-(4-methylphenyl)sulfonyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-2-one
CID 10852253
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate
CID 56651485
5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 13314202
(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
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 10945797) is (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(S(=O)(=O)N2[C@@H]3C=CC(=O)[C@H]2CO3)cc1.
What is the InChIKey of (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is WUWMKUZLLXXFEM-YPMHNXCESA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9-2-4-10(5-3-9)19(16,17)14-11-8-18-13(14)7-6-12(11)15/h2-7,11,13H,8H2,1H3/t11-,13+/m1/s1.
What are the key properties of (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 279.32 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 10945797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).