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

C25H28N3O3S+ — CID 2471668

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(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/p+1
InChIKeyITOUUTHFFUZBOT-UHFFFAOYSA-O
MW450.58 g/mol
LogP1.31
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone (PubChem CID 2471668) has the molecular formula C25H28N3O3S+ and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
PubChem CID2471668
Molecular FormulaC25H28N3O3S+
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(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/p+1
InChIKeyITOUUTHFFUZBOT-UHFFFAOYSA-O
XLogP1.31
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 8692234
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
3,4-dihydro-1H-isoquinolin-2-yl-[(2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 6591452
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104888
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone (CID 2471668) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone is O=C(C[NH+]1CCN(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-ium-1-yl)ethanone?
The InChIKey is ITOUUTHFFUZBOT-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 450.58 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-ium-1-yl)ethanone is sourced from PubChem (CID 2471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).