4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride

C15H21Cl2N3O2S — CID 22121915

IUPAC4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILESCc1cncc2cccc(S(=O)(=O)N3CCNC(C)C3)c12.Cl.Cl
InChIInChI=1S/C15H19N3O2S.2ClH/c1-11-8-16-9-13-4-3-5-14(15(11)13)21(19,20)18-7-6-17-12(2)10-18;;/h3-5,8-9,12,17H,6-7,10H2,1-2H3;2*1H
InChIKeyBWIAYQUKFSATBX-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.37
Rot. Bonds2

About 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride

4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride (PubChem CID 22121915) has the molecular formula C15H21Cl2N3O2S and a molecular weight of 378.33 g/mol. Its IUPAC name is 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
PubChem CID22121915
Molecular FormulaC15H21Cl2N3O2S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILESCc1cncc2cccc(S(=O)(=O)N3CCNC(C)C3)c12.Cl.Cl
InChIInChI=1S/C15H19N3O2S.2ClH/c1-11-8-16-9-13-4-3-5-14(15(11)13)21(19,20)18-7-6-17-12(2)10-18;;/h3-5,8-9,12,17H,6-7,10H2,1-2H3;2*1H
InChIKeyBWIAYQUKFSATBX-UHFFFAOYSA-N
XLogP2.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
CID 70272422
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline;2-methylbenzene-1,3-dicarboxylic acid
CID 174695870
1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710424
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2,6-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981797
1-(2,4-difluoro-5-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981915
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
(3R)-3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 104975074
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The IUPAC name of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride (CID 22121915) is 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride.
What is the SMILES notation for 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The canonical SMILES for 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride is Cc1cncc2cccc(S(=O)(=O)N3CCNC(C)C3)c12.Cl.Cl.
What is the InChIKey of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The InChIKey is BWIAYQUKFSATBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.2ClH/c1-11-8-16-9-13-4-3-5-14(15(11)13)21(19,20)18-7-6-17-12(2)10-18;;/h3-5,8-9,12,17H,6-7,10H2,1-2H3;2*1H.
What are the key properties of 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride has a molecular weight of 378.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride is sourced from PubChem (CID 22121915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).