3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile

C14H18N4O2S — CID 106598683

IUPAC3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1S(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C14H18N4O2S/c15-7-13-14(5-2-6-17-13)21(19,20)18-8-10-3-1-4-12(16)11(10)9-18/h2,5-6,10-12H,1,3-4,8-9,16H2
InChIKeyKCHAGKOPNLCNLO-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.70
Rot. Bonds2

About 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile

3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile (PubChem CID 106598683) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile
PubChem CID106598683
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1S(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C14H18N4O2S/c15-7-13-14(5-2-6-17-13)21(19,20)18-8-10-3-1-4-12(16)11(10)9-18/h2,5-6,10-12H,1,3-4,8-9,16H2
InChIKeyKCHAGKOPNLCNLO-UHFFFAOYSA-N
XLogP0.70
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

3-(2,6-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595489
3-(3,4-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106546645
3-(2-cyanopyrrolidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595218
3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile
CID 113414758
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584128
3-(4-acetylpiperazin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106545073
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854
methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 106545929
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile (CID 106598683) is 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile is N#Cc1ncccc1S(=O)(=O)N1CC2CCCC(N)C2C1.
What is the InChIKey of 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile?
The InChIKey is KCHAGKOPNLCNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-7-13-14(5-2-6-17-13)21(19,20)18-8-10-3-1-4-12(16)11(10)9-18/h2,5-6,10-12H,1,3-4,8-9,16H2.
What are the key properties of 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile?
3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 106598683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).