6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline

C16H21N3O2S — CID 66726669

IUPAC6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline
SMILESCC1CCNCCCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H21N3O2S/c1-13-5-8-17-7-2-10-19(13)22(20,21)16-4-3-15-12-18-9-6-14(15)11-16/h3-4,6,9,11-13,17H,2,5,7-8,10H2,1H3
InChIKeyIWRQNOLQHDBIRY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.00
Rot. Bonds2

About 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline

6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline (PubChem CID 66726669) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline
PubChem CID66726669
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline
SMILESCC1CCNCCCN1S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H21N3O2S/c1-13-5-8-17-7-2-10-19(13)22(20,21)16-4-3-15-12-18-9-6-14(15)11-16/h3-4,6,9,11-13,17H,2,5,7-8,10H2,1H3
InChIKeyIWRQNOLQHDBIRY-UHFFFAOYSA-N
XLogP2.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727195
6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
CID 66727163
6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 66727121
6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727317
7-fluoro-6-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline;dihydrochloride
CID 66727204
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
2-[6-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinolin-1-yl]sulfanylethanamine
CID 66727020
6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline
CID 166304073
1-isoquinolin-6-ylsulfonylpyrrolidin-3-amine;dihydrochloride
CID 66727171
6-(2-methylpyrrolidin-1-yl)sulfonylquinolin-2-amine
CID 62162789
4-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]pyridine
CID 25361203
2-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]sulfonylquinoline
CID 92864402

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline (CID 66726669) is 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline is CC1CCNCCCN1S(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline?
The InChIKey is IWRQNOLQHDBIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-13-5-8-17-7-2-10-19(13)22(20,21)16-4-3-15-12-18-9-6-14(15)11-16/h3-4,6,9,11-13,17H,2,5,7-8,10H2,1H3.
What are the key properties of 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline?
6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline has a molecular weight of 319.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 66726669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).