2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C21H26Cl2N2O2S — CID 67100048

IUPAC2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1Cl)N1CCCC(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C21H25ClN2O2S.ClH/c22-20-9-3-4-10-21(20)27(25,26)24-12-5-6-17(15-24)14-23-13-11-18-7-1-2-8-19(18)16-23;/h1-4,7-10,17H,5-6,11-16H2;1H
InChIKeyZUJRKHIKURSJEH-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.22
Rot. Bonds4

About 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 67100048) has the molecular formula C21H26Cl2N2O2S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID67100048
Molecular FormulaC21H26Cl2N2O2S
Molecular Weight441.42 g/mol
Exact Mass440.11
IUPAC Name2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1Cl)N1CCCC(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C21H25ClN2O2S.ClH/c22-20-9-3-4-10-21(20)27(25,26)24-12-5-6-17(15-24)14-23-13-11-18-7-1-2-8-19(18)16-23;/h1-4,7-10,17H,5-6,11-16H2;1H
InChIKeyZUJRKHIKURSJEH-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969009
2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 20958646
1-(2-chlorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959822
1-(2-chlorophenyl)sulfonylpiperidin-3-amine
CID 43123365
1-(2-chlorophenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110418188
2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 51356162
[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972183
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride
CID 67099508
[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]methanamine;hydrochloride
CID 119968825
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713
[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 43589685

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 67100048) is 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.O=S(=O)(c1ccccc1Cl)N1CCCC(CN2CCc3ccccc3C2)C1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is ZUJRKHIKURSJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S.ClH/c22-20-9-3-4-10-21(20)27(25,26)24-12-5-6-17(15-24)14-23-13-11-18-7-1-2-8-19(18)16-23;/h1-4,7-10,17H,5-6,11-16H2;1H.
What are the key properties of 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 441.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 67100048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).