3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile

C20H29N3O2S — CID 167867922

IUPAC3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCNCCN2CCC3CCCCC3C2)c1
InChIInChI=1S/C20H29N3O2S/c21-15-17-4-3-7-20(14-17)26(24,25)13-10-22-9-12-23-11-8-18-5-1-2-6-19(18)16-23/h3-4,7,14,18-19,22H,1-2,5-6,8-13,16H2
InChIKeyGKKLBGZWSXGXOD-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile

3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile (PubChem CID 167867922) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
PubChem CID167867922
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCNCCN2CCC3CCCCC3C2)c1
InChIInChI=1S/C20H29N3O2S/c21-15-17-4-3-7-20(14-17)26(24,25)13-10-22-9-12-23-11-8-18-5-1-2-6-19(18)16-23/h3-4,7,14,18-19,22H,1-2,5-6,8-13,16H2
InChIKeyGKKLBGZWSXGXOD-UHFFFAOYSA-N
XLogP2.43
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
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3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
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3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
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3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile (CID 167867922) is 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCNCCN2CCC3CCCCC3C2)c1.
What is the InChIKey of 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile?
The InChIKey is GKKLBGZWSXGXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c21-15-17-4-3-7-20(14-17)26(24,25)13-10-22-9-12-23-11-8-18-5-1-2-6-19(18)16-23/h3-4,7,14,18-19,22H,1-2,5-6,8-13,16H2.
What are the key properties of 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile?
3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile has a molecular weight of 375.54 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 167867922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).