2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C14H22ClN3O2S — CID 119969655

IUPAC2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)N1CCc2ccccc2C1.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-12-10-15-7-9-17(12)20(18,19)16-8-6-13-4-2-3-5-14(13)11-16;/h2-5,12,15H,6-11H2,1H3;1H
InChIKeyRZRVBRLPPHGNPX-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.00
Rot. Bonds2

About 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride

2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 119969655) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID119969655
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)N1CCc2ccccc2C1.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-12-10-15-7-9-17(12)20(18,19)16-8-6-13-4-2-3-5-14(13)11-16;/h2-5,12,15H,6-11H2,1H3;1H
InChIKeyRZRVBRLPPHGNPX-UHFFFAOYSA-N
XLogP1.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 119969655) is 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride is CC1CNCCN1S(=O)(=O)N1CCc2ccccc2C1.Cl.
What is the InChIKey of 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is RZRVBRLPPHGNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.ClH/c1-12-10-15-7-9-17(12)20(18,19)16-8-6-13-4-2-3-5-14(13)11-16;/h2-5,12,15H,6-11H2,1H3;1H.
What are the key properties of 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 331.87 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 119969655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).