(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C15H22N2O3S — CID 139013720

IUPAC(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCc1ccccc1S(=O)(=O)N1C[C@@H]2OCCN(C)[C@@H]2C1
InChIInChI=1S/C15H22N2O3S/c1-3-12-6-4-5-7-15(12)21(18,19)17-10-13-14(11-17)20-9-8-16(13)2/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyJCDGKJXZCIAKOK-KGLIPLIRSA-N
MW310.42 g/mol
LogP0.95
Rot. Bonds3

About (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 139013720) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID139013720
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCc1ccccc1S(=O)(=O)N1C[C@@H]2OCCN(C)[C@@H]2C1
InChIInChI=1S/C15H22N2O3S/c1-3-12-6-4-5-7-15(12)21(18,19)17-10-13-14(11-17)20-9-8-16(13)2/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyJCDGKJXZCIAKOK-KGLIPLIRSA-N
XLogP0.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-pentylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 75522292
6-(2,5-difluorophenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128964327
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
(2R)-4-(2-ethylphenyl)sulfonyl-2-(1-ethylpyrazol-4-yl)morpholine
CID 99827504
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aS,8aR)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482098
(4aS,8aR)-6-(2-chloro-4-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129350248
(4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482096
1-(2-ethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 120710068
(4aR,8aS)-6-(2,4-difluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482919
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124804000

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 139013720) is (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CCc1ccccc1S(=O)(=O)N1C[C@@H]2OCCN(C)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is JCDGKJXZCIAKOK-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-12-6-4-5-7-15(12)21(18,19)17-10-13-14(11-17)20-9-8-16(13)2/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 310.42 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 139013720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).