(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide

C14H21N3O5S2 — CID 124804000

IUPAC(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21
InChIInChI=1S/C14H21N3O5S2/c1-15(2)24(20,21)17-8-9-22-14-11-16(10-13(14)17)23(18,19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyUAOCXDXSUKDHRR-UONOGXRCSA-N
MW375.47 g/mol
LogP-0.43
Rot. Bonds4

About (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide

(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (PubChem CID 124804000) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide.

Molecular Properties

Compound Name(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
PubChem CID124804000
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Name(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21
InChIInChI=1S/C14H21N3O5S2/c1-15(2)24(20,21)17-8-9-22-14-11-16(10-13(14)17)23(18,19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyUAOCXDXSUKDHRR-UONOGXRCSA-N
XLogP-0.43
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide with MolForge

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Related Compounds

(4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124801212
(4aS,7aR)-6-(4-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124805156
3-(benzenesulfonyl)-2-methyl-1,3-oxazolidine
CID 110740223
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
4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 124572594
4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110799693
1-(benzenesulfonyl)-4-morpholin-4-ylpyrrolidin-3-ol
CID 67536684
(4aR,7aS)-6-(2-ethylphenyl)sulfonyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 139013720
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
(2S,3S)-N,N-dimethyl-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-sulfonamide
CID 155493739
2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799359

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The IUPAC name of (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (CID 124804000) is (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide.
What is the SMILES notation for (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The canonical SMILES for (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is CN(C)S(=O)(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The InChIKey is UAOCXDXSUKDHRR-UONOGXRCSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-15(2)24(20,21)17-8-9-22-14-11-16(10-13(14)17)23(18,19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide has a molecular weight of 375.47 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 124804000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).