5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride

C17H25Cl2N3O2S — CID 45158564

IUPAC5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride
SMILESCC(C)C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-13(2)10-15-12-20(9-8-19-15)23(21,22)17-5-3-4-14-11-18-7-6-16(14)17;;/h3-7,11,13,15,19H,8-10,12H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyMQJQSMWCGPCSMI-CKUXDGONSA-N
MW406.38 g/mol
LogP3.09
Rot. Bonds4

About 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride

5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride (PubChem CID 45158564) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride
PubChem CID45158564
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride
SMILESCC(C)C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-13(2)10-15-12-20(9-8-19-15)23(21,22)17-5-3-4-14-11-18-7-6-16(14)17;;/h3-7,11,13,15,19H,8-10,12H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyMQJQSMWCGPCSMI-CKUXDGONSA-N
XLogP3.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393189
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
5-(2,5-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 13229178
8-piperazin-1-ylsulfonylisoquinoline
CID 86157701
1-isoquinolin-5-ylsulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779179
1-isoquinolin-5-ylsulfonyl-N-propylpiperidin-3-amine
CID 14326760
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride?
The IUPAC name of 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride (CID 45158564) is 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride.
What is the SMILES notation for 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride?
The canonical SMILES for 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride is CC(C)C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.Cl.Cl.
What is the InChIKey of 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride?
The InChIKey is MQJQSMWCGPCSMI-CKUXDGONSA-N. The full InChI is InChI=1S/C17H23N3O2S.2ClH/c1-13(2)10-15-12-20(9-8-19-15)23(21,22)17-5-3-4-14-11-18-7-6-16(14)17;;/h3-7,11,13,15,19H,8-10,12H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride?
5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride has a molecular weight of 406.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride is sourced from PubChem (CID 45158564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).