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

C17H25N3O4S — CID 124810278

IUPAC2-[(4aS,7aR)-6-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3OCCN(CC(=O)N(C)C)[C@H]3C2)c1
InChIInChI=1S/C17H25N3O4S/c1-13-5-4-6-14(9-13)25(22,23)20-10-15-16(11-20)24-8-7-19(15)12-17(21)18(2)3/h4-6,9,15-16H,7-8,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyVDMFYGYPDOKGLB-JKSUJKDBSA-N
MW367.47 g/mol
LogP0.16
Rot. Bonds4

About 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

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 (PubChem CID 124810278) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aS,7aR)-6-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
PubChem CID124810278
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name2-[(4aS,7aR)-6-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3OCCN(CC(=O)N(C)C)[C@H]3C2)c1
InChIInChI=1S/C17H25N3O4S/c1-13-5-4-6-14(9-13)25(22,23)20-10-15-16(11-20)24-8-7-19(15)12-17(21)18(2)3/h4-6,9,15-16H,7-8,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyVDMFYGYPDOKGLB-JKSUJKDBSA-N
XLogP0.16
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72884923
(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124804000
methyl 2-[4-(3-methylphenyl)sulfonylmorpholin-2-yl]acetate
CID 79764305
[(2R)-4-(3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252952
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129446345
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(S(=O)(=O)N2C[C@H]3OCCN(CC(=O)N(C)C)[C@H]3C2)c1.
What is the InChIKey of 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?
The InChIKey is VDMFYGYPDOKGLB-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-13-5-4-6-14(9-13)25(22,23)20-10-15-16(11-20)24-8-7-19(15)12-17(21)18(2)3/h4-6,9,15-16H,7-8,10-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 367.47 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124810278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).