4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile

C14H17N3O3S — CID 124572594

IUPAC4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]21
InChIInChI=1S/C14H17N3O3S/c1-16-6-7-20-14-10-17(9-13(14)16)21(18,19)12-4-2-11(8-15)3-5-12/h2-5,13-14H,6-7,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyPQGBIUBGMJSQGV-UONOGXRCSA-N
MW307.38 g/mol
LogP0.26
Rot. Bonds2

About 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile

4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile (PubChem CID 124572594) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
PubChem CID124572594
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]21
InChIInChI=1S/C14H17N3O3S/c1-16-6-7-20-14-10-17(9-13(14)16)21(18,19)12-4-2-11(8-15)3-5-12/h2-5,13-14H,6-7,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyPQGBIUBGMJSQGV-UONOGXRCSA-N
XLogP0.26
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile (CID 124572594) is 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile is CN1CCO[C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@@H]21.
What is the InChIKey of 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile?
The InChIKey is PQGBIUBGMJSQGV-UONOGXRCSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-16-6-7-20-14-10-17(9-13(14)16)21(18,19)12-4-2-11(8-15)3-5-12/h2-5,13-14H,6-7,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile?
4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 124572594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).