2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile

C14H17N3O2S — CID 102680906

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C14H17N3O2S/c15-8-11-4-1-2-6-14(11)20(18,19)17-9-12-5-3-7-16-13(12)10-17/h1-2,4,6,12-13,16H,3,5,7,9-10H2
InChIKeyIOXCNPNHSUBXON-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.93
Rot. Bonds2

About 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile (PubChem CID 102680906) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
PubChem CID102680906
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CC2CCCNC2C1
InChIInChI=1S/C14H17N3O2S/c15-8-11-4-1-2-6-14(11)20(18,19)17-9-12-5-3-7-16-13(12)10-17/h1-2,4,6,12-13,16H,3,5,7,9-10H2
InChIKeyIOXCNPNHSUBXON-UHFFFAOYSA-N
XLogP0.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile with MolForge

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Related Compounds

6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
CID 102681210
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione
CID 102681209
6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680979
(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681242
methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
CID 102681216
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile (CID 102680906) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CC2CCCNC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile?
The InChIKey is IOXCNPNHSUBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-8-11-4-1-2-6-14(11)20(18,19)17-9-12-5-3-7-16-13(12)10-17/h1-2,4,6,12-13,16H,3,5,7,9-10H2.
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile has a molecular weight of 291.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile is sourced from PubChem (CID 102680906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).