1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C25H27N3O3S — CID 2471669

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O3S/c29-25(27-12-11-21-6-2-4-8-23(21)18-27)19-26-13-15-28(16-14-26)32(30,31)24-10-9-20-5-1-3-7-22(20)17-24/h1-10,17H,11-16,18-19H2
InChIKeyITOUUTHFFUZBOT-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.73
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2471669) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID2471669
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O3S/c29-25(27-12-11-21-6-2-4-8-23(21)18-27)19-26-13-15-28(16-14-26)32(30,31)24-10-9-20-5-1-3-7-22(20)17-24/h1-10,17H,11-16,18-19H2
InChIKeyITOUUTHFFUZBOT-UHFFFAOYSA-N
XLogP2.73
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2471669) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ITOUUTHFFUZBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-25(27-12-11-21-6-2-4-8-23(21)18-27)19-26-13-15-28(16-14-26)32(30,31)24-10-9-20-5-1-3-7-22(20)17-24/h1-10,17H,11-16,18-19H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 449.58 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2471669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).