2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H29N3O3S — CID 86874149

IUPAC2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCS(=O)(=O)N1CCN(CC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1
InChIInChI=1S/C23H29N3O3S/c1-2-30(28,29)26-14-12-24(13-15-26)18-23(27)25-16-20-10-6-7-11-21(20)22(17-25)19-8-4-3-5-9-19/h3-11,22H,2,12-18H2,1H3
InChIKeyGPXCNFVFRHNUFT-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.13
Rot. Bonds5

About 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86874149) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86874149
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCS(=O)(=O)N1CCN(CC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1
InChIInChI=1S/C23H29N3O3S/c1-2-30(28,29)26-14-12-24(13-15-26)18-23(27)25-16-20-10-6-7-11-21(20)22(17-25)19-8-4-3-5-9-19/h3-11,22H,2,12-18H2,1H3
InChIKeyGPXCNFVFRHNUFT-UHFFFAOYSA-N
XLogP2.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 136577708
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86895046
1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894386
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86946339
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86877015
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 56829348
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
4-phenyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 142167695

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86874149) is 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCS(=O)(=O)N1CCN(CC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1.
What is the InChIKey of 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GPXCNFVFRHNUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-30(28,29)26-14-12-24(13-15-26)18-23(27)25-16-20-10-6-7-11-21(20)22(17-25)19-8-4-3-5-9-19/h3-11,22H,2,12-18H2,1H3.
What are the key properties of 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 427.57 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86874149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).