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

C15H23N3O6S2 — CID 124801212

IUPAC(4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)cc1
InChIInChI=1S/C15H23N3O6S2/c1-16(2)26(21,22)18-8-9-24-15-11-17(10-14(15)18)25(19,20)13-6-4-12(23-3)5-7-13/h4-7,14-15H,8-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyKFZIATNXTNMVFF-LSDHHAIUSA-N
MW405.50 g/mol
LogP-0.42
Rot. Bonds5

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

(4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (PubChem CID 124801212) has the molecular formula C15H23N3O6S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-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-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
PubChem CID124801212
Molecular FormulaC15H23N3O6S2
Molecular Weight405.50 g/mol
Exact Mass405.10
IUPAC Name(4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)cc1
InChIInChI=1S/C15H23N3O6S2/c1-16(2)26(21,22)18-8-9-24-15-11-17(10-14(15)18)25(19,20)13-6-4-12(23-3)5-7-13/h4-7,14-15H,8-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyKFZIATNXTNMVFF-LSDHHAIUSA-N
XLogP-0.42
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-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-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124804000
(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
(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 125256334
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
4-(4-methoxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 78946237
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 55806170
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
2-benzyl-4-(4-methoxyphenyl)sulfonylmorpholine
CID 110643940
2-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonylmorpholine
CID 110326898
4-(4-ethylphenyl)sulfonyl-2-(4-methoxyphenyl)morpholine
CID 110327245
2-(4-methoxyphenyl)-4-(4-propan-2-ylphenyl)sulfonylmorpholine
CID 110327247
4-(3,4-dimethylphenyl)sulfonyl-2-(4-methoxyphenyl)morpholine
CID 110327242

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-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-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (CID 124801212) is (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-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-(4-methoxyphenyl)sulfonyl-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-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is COc1ccc(S(=O)(=O)N2C[C@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)cc1.
What is the InChIKey of (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The InChIKey is KFZIATNXTNMVFF-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H23N3O6S2/c1-16(2)26(21,22)18-8-9-24-15-11-17(10-14(15)18)25(19,20)13-6-4-12(23-3)5-7-13/h4-7,14-15H,8-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
(4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide has a molecular weight of 405.50 g/mol, XLogP of -0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 124801212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).