(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H13NO4S — CID 91735833

IUPAC(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCc1ccc(S(=O)(=O)N2CC3C[C@H]2C(=O)O3)cc1
InChIInChI=1S/C12H13NO4S/c1-8-2-4-10(5-3-8)18(15,16)13-7-9-6-11(13)12(14)17-9/h2-5,9,11H,6-7H2,1H3/t9?,11-/m0/s1
InChIKeyXHYJDGCGOSPUEL-UMJHXOGRSA-N
MW267.31 g/mol
LogP0.68
Rot. Bonds2

About (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 91735833) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID91735833
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCc1ccc(S(=O)(=O)N2CC3C[C@H]2C(=O)O3)cc1
InChIInChI=1S/C12H13NO4S/c1-8-2-4-10(5-3-8)18(15,16)13-7-9-6-11(13)12(14)17-9/h2-5,9,11H,6-7H2,1H3/t9?,11-/m0/s1
InChIKeyXHYJDGCGOSPUEL-UMJHXOGRSA-N
XLogP0.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4R)-5-[3-(trifluoromethyl)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985410
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(1R,4S)-5-(2-ethoxyphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 124866560
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163072690
2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
CID 54466783

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 91735833) is (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is Cc1ccc(S(=O)(=O)N2CC3C[C@H]2C(=O)O3)cc1.
What is the InChIKey of (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is XHYJDGCGOSPUEL-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-2-4-10(5-3-8)18(15,16)13-7-9-6-11(13)12(14)17-9/h2-5,9,11H,6-7H2,1H3/t9?,11-/m0/s1.
What are the key properties of (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 267.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 91735833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).