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

C14H17N3O2S — CID 102681210

IUPAC3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN[C@@H]3C2)c1
InChIInChI=1S/C14H17N3O2S/c15-8-11-3-1-5-13(7-11)20(18,19)17-9-12-4-2-6-16-14(12)10-17/h1,3,5,7,12,14,16H,2,4,6,9-10H2/t12-,14+/m0/s1
InChIKeyKVKHXCQHBZPRCQ-GXTWGEPZSA-N
MW291.38 g/mol
LogP0.93
Rot. Bonds2

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

3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile (PubChem CID 102681210) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
PubChem CID102681210
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN[C@@H]3C2)c1
InChIInChI=1S/C14H17N3O2S/c15-8-11-3-1-5-13(7-11)20(18,19)17-9-12-4-2-6-16-14(12)10-17/h1,3,5,7,12,14,16H,2,4,6,9-10H2/t12-,14+/m0/s1
InChIKeyKVKHXCQHBZPRCQ-GXTWGEPZSA-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 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile with MolForge

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Related Compounds

3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile (CID 102681210) is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN[C@@H]3C2)c1.
What is the InChIKey of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile?
The InChIKey is KVKHXCQHBZPRCQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-8-11-3-1-5-13(7-11)20(18,19)17-9-12-4-2-6-16-14(12)10-17/h1,3,5,7,12,14,16H,2,4,6,9-10H2/t12-,14+/m0/s1.
What are the key properties of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile?
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]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 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 102681210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).