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

C14H15F2N3O3S — CID 154738056

IUPAC4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C[C@@H]21
InChIInChI=1S/C14H15F2N3O3S/c1-18-2-3-22-13-8-19(7-12(13)18)23(20,21)14-10(15)4-9(6-17)5-11(14)16/h4-5,12-13H,2-3,7-8H2,1H3/t12-,13+/m0/s1
InChIKeyOOBQIGKOSRCCMD-QWHCGFSZSA-N
MW343.36 g/mol
LogP0.54
Rot. Bonds2

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

4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile (PubChem CID 154738056) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 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]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile
PubChem CID154738056
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C[C@@H]21
InChIInChI=1S/C14H15F2N3O3S/c1-18-2-3-22-13-8-19(7-12(13)18)23(20,21)14-10(15)4-9(6-17)5-11(14)16/h4-5,12-13H,2-3,7-8H2,1H3/t12-,13+/m0/s1
InChIKeyOOBQIGKOSRCCMD-QWHCGFSZSA-N
XLogP0.54
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.54
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]-3,5-difluorobenzonitrile with MolForge

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Related Compounds

4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510555
(4aR,7aS)-6-(3-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510563
4-[[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510567
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127021388
4-Fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile
CID 58877953
4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile
CID 143369510
US11414402, Example 22
CID 142486502
2,6-Dimethyl-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methyl]morpholine
CID 47813914
(3R,3aR,7aR)-1-(3-fluoro-4-methylphenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460284
(4aR,7aS)-4-(2,5-difluoro-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 120778344
4-(2-Tert-butylmorpholin-4-yl)sulfonyl-3,5-difluorobenzonitrile
CID 121588814
4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile
CID 125139893

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]-3,5-difluorobenzonitrile?
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]-3,5-difluorobenzonitrile (CID 154738056) is 4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile.
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]-3,5-difluorobenzonitrile?
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]-3,5-difluorobenzonitrile is CN1CCO[C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)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]-3,5-difluorobenzonitrile?
The InChIKey is OOBQIGKOSRCCMD-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-18-2-3-22-13-8-19(7-12(13)18)23(20,21)14-10(15)4-9(6-17)5-11(14)16/h4-5,12-13H,2-3,7-8H2,1H3/t12-,13+/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]-3,5-difluorobenzonitrile?
4-[[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-3,5-difluorobenzonitrile has a molecular weight of 343.36 g/mol, XLogP of 0.54, 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]-3,5-difluorobenzonitrile is sourced from PubChem (CID 154738056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).