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

C15H20N4O5S2 — CID 124805156

IUPAC(4aS,7aR)-6-(4-cyanophenyl)sulfonyl-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)c3ccc(C#N)cc3)C[C@@H]21
InChIInChI=1S/C15H20N4O5S2/c1-17(2)26(22,23)19-7-8-24-15-11-18(10-14(15)19)25(20,21)13-5-3-12(9-16)4-6-13/h3-6,14-15H,7-8,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyYPRBWXRRBSDGOG-LSDHHAIUSA-N
MW400.48 g/mol
LogP-0.56
Rot. Bonds4

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

(4aS,7aR)-6-(4-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (PubChem CID 124805156) has the molecular formula C15H20N4O5S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4aS,7aR)-6-(4-cyanophenyl)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-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
PubChem CID124805156
Molecular FormulaC15H20N4O5S2
Molecular Weight400.48 g/mol
Exact Mass400.09
IUPAC Name(4aS,7aR)-6-(4-cyanophenyl)sulfonyl-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)c3ccc(C#N)cc3)C[C@@H]21
InChIInChI=1S/C15H20N4O5S2/c1-17(2)26(22,23)19-7-8-24-15-11-18(10-14(15)19)25(20,21)13-5-3-12(9-16)4-6-13/h3-6,14-15H,7-8,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyYPRBWXRRBSDGOG-LSDHHAIUSA-N
XLogP-0.56
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-6-(4-cyanophenyl)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-methoxyphenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124801212
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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103576455
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
4-[[(4-cyanophenyl)sulfonylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 122161873

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(4-cyanophenyl)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-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (CID 124805156) is (4aS,7aR)-6-(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)sulfonyl-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)c3ccc(C#N)cc3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-6-(4-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The InChIKey is YPRBWXRRBSDGOG-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H20N4O5S2/c1-17(2)26(22,23)19-7-8-24-15-11-18(10-14(15)19)25(20,21)13-5-3-12(9-16)4-6-13/h3-6,14-15H,7-8,10-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4aS,7aR)-6-(4-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
(4aS,7aR)-6-(4-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide has a molecular weight of 400.48 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(4-cyanophenyl)sulfonyl-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 124805156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).