(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H26N2O3S — CID 129446345

IUPAC(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1cccc(S(=O)(=O)CCCN2C[C@@H]3OCCN(C)[C@H]3C2)c1
InChIInChI=1S/C17H26N2O3S/c1-14-5-3-6-15(11-14)23(20,21)10-4-7-19-12-16-17(13-19)22-9-8-18(16)2/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeySVNKALPGGGVACP-IRXDYDNUSA-N
MW338.47 g/mol
LogP1.17
Rot. Bonds5

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

(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 129446345) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID129446345
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1cccc(S(=O)(=O)CCCN2C[C@@H]3OCCN(C)[C@H]3C2)c1
InChIInChI=1S/C17H26N2O3S/c1-14-5-3-6-15(11-14)23(20,21)10-4-7-19-12-16-17(13-19)22-9-8-18(16)2/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeySVNKALPGGGVACP-IRXDYDNUSA-N
XLogP1.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829077
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
CID 86794877
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
(4aR,7aR)-4-methyl-6-(3-piperidin-1-ylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129446177
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
2-[(4aS,7aR)-6-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 124810278
(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
N-methyl-N-(3-methylphenyl)-3-morpholin-4-ylpropane-1-sulfonamide
CID 122142959
(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139013720
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 129446345) is (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1cccc(S(=O)(=O)CCCN2C[C@@H]3OCCN(C)[C@H]3C2)c1.
What is the InChIKey of (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is SVNKALPGGGVACP-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14-5-3-6-15(11-14)23(20,21)10-4-7-19-12-16-17(13-19)22-9-8-18(16)2/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 338.47 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 129446345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).