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

C21H25BrN2O2S — CID 5263830

IUPAC1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H25BrN2O2S/c1-23-13-10-16-4-2-3-5-20(16)21(23)17-11-14-24(15-12-17)27(25,26)19-8-6-18(22)7-9-19/h2-9,17,21H,10-15H2,1H3
InChIKeyLHAQLLAHPIYQLW-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.08
Rot. Bonds3

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

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 5263830) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID5263830
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H25BrN2O2S/c1-23-13-10-16-4-2-3-5-20(16)21(23)17-11-14-24(15-12-17)27(25,26)19-8-6-18(22)7-9-19/h2-9,17,21H,10-15H2,1H3
InChIKeyLHAQLLAHPIYQLW-UHFFFAOYSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 5263830) is 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccccc2C1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LHAQLLAHPIYQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-23-13-10-16-4-2-3-5-20(16)21(23)17-11-14-24(15-12-17)27(25,26)19-8-6-18(22)7-9-19/h2-9,17,21H,10-15H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 449.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 5263830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).