(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C13H15NO5S — CID 124866560

IUPAC(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCOc1ccccc1S(=O)(=O)N1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C13H15NO5S/c1-2-18-11-5-3-4-6-12(11)20(16,17)14-8-9-7-10(14)13(15)19-9/h3-6,9-10H,2,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyZXYZMWSDYMEDEB-ZJUUUORDSA-N
MW297.33 g/mol
LogP0.77
Rot. Bonds4

About (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 124866560) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID124866560
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCOc1ccccc1S(=O)(=O)N1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C13H15NO5S/c1-2-18-11-5-3-4-6-12(11)20(16,17)14-8-9-7-10(14)13(15)19-9/h3-6,9-10H,2,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyZXYZMWSDYMEDEB-ZJUUUORDSA-N
XLogP0.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine
CID 71805611
1-(2-ethoxyphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522211
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569380
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
3-[1-(2-ethoxyphenyl)sulfonylpiperidin-4-yl]imidazolidine-2,4-dione
CID 121160525
(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129353252
4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
CID 90632498
2-[[4-(2-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571649
1-cyclopropyl-4-[1-(2-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyridin-2-one
CID 121156132

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 124866560) is (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CCOc1ccccc1S(=O)(=O)N1C[C@H]2C[C@H]1C(=O)O2.
What is the InChIKey of (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZXYZMWSDYMEDEB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-2-18-11-5-3-4-6-12(11)20(16,17)14-8-9-7-10(14)13(15)19-9/h3-6,9-10H,2,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 297.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 124866560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).