6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride

C16H23Cl2N3O2S — CID 66727195

IUPAC6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
SMILESC[C@H]1CNCCCCN1S(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-13-11-17-7-2-3-9-19(13)22(20,21)16-5-4-15-12-18-8-6-14(15)10-16;;/h4-6,8,10,12-13,17H,2-3,7,9,11H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyKSHARUQDBWSRFQ-GXKRWWSZSA-N
MW392.35 g/mol
LogP2.84
Rot. Bonds2

About 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride

6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride (PubChem CID 66727195) has the molecular formula C16H23Cl2N3O2S and a molecular weight of 392.35 g/mol. Its IUPAC name is 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
PubChem CID66727195
Molecular FormulaC16H23Cl2N3O2S
Molecular Weight392.35 g/mol
Exact Mass391.09
IUPAC Name6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
SMILESC[C@H]1CNCCCCN1S(=O)(=O)c1ccc2cnccc2c1.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-13-11-17-7-2-3-9-19(13)22(20,21)16-5-4-15-12-18-8-6-14(15)10-16;;/h4-6,8,10,12-13,17H,2-3,7,9,11H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyKSHARUQDBWSRFQ-GXKRWWSZSA-N
XLogP2.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
The IUPAC name of 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride (CID 66727195) is 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride.
What is the SMILES notation for 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
The canonical SMILES for 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride is C[C@H]1CNCCCCN1S(=O)(=O)c1ccc2cnccc2c1.Cl.Cl.
What is the InChIKey of 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
The InChIKey is KSHARUQDBWSRFQ-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H21N3O2S.2ClH/c1-13-11-17-7-2-3-9-19(13)22(20,21)16-5-4-15-12-18-8-6-14(15)10-16;;/h4-6,8,10,12-13,17H,2-3,7,9,11H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride?
6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride is sourced from PubChem (CID 66727195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).