5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride

C16H23Cl2N3O2S — CID 22121959

IUPAC5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
SMILESCc1cncc2cccc(S(=O)(=O)N3CC(C)NC(C)C3)c12.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-11-7-17-8-14-5-4-6-15(16(11)14)22(20,21)19-9-12(2)18-13(3)10-19;;/h4-8,12-13,18H,9-10H2,1-3H3;2*1H
InChIKeyJTOZZFXPOCPSCP-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.76
Rot. Bonds2

About 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride

5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride (PubChem CID 22121959) has the molecular formula C16H23Cl2N3O2S and a molecular weight of 392.35 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
PubChem CID22121959
Molecular FormulaC16H23Cl2N3O2S
Molecular Weight392.35 g/mol
Exact Mass391.09
IUPAC Name5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
SMILESCc1cncc2cccc(S(=O)(=O)N3CC(C)NC(C)C3)c12.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-11-7-17-8-14-5-4-6-15(16(11)14)22(20,21)19-9-12(2)18-13(3)10-19;;/h4-8,12-13,18H,9-10H2,1-3H3;2*1H
InChIKeyJTOZZFXPOCPSCP-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
CID 70272422
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 22121928
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
1-(2,3-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872348
5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
CID 174695870
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride?
The IUPAC name of 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride (CID 22121959) is 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride.
What is the SMILES notation for 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride?
The canonical SMILES for 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride is Cc1cncc2cccc(S(=O)(=O)N3CC(C)NC(C)C3)c12.Cl.Cl.
What is the InChIKey of 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride?
The InChIKey is JTOZZFXPOCPSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.2ClH/c1-11-7-17-8-14-5-4-6-15(16(11)14)22(20,21)19-9-12(2)18-13(3)10-19;;/h4-8,12-13,18H,9-10H2,1-3H3;2*1H.
What are the key properties of 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride?
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride is sourced from PubChem (CID 22121959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).