2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H32N2O3S — CID 86946339

IUPAC2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)C(C)CS(=O)(=O)CC
InChIInChI=1S/C24H32N2O3S/c1-4-25(19(3)18-30(28,29)5-2)17-24(27)26-15-21-13-9-10-14-22(21)23(16-26)20-11-7-6-8-12-20/h6-14,19,23H,4-5,15-18H2,1-3H3
InChIKeyHZSQIULUZLNVSX-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.31
Rot. Bonds8

About 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86946339) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86946339
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)C(C)CS(=O)(=O)CC
InChIInChI=1S/C24H32N2O3S/c1-4-25(19(3)18-30(28,29)5-2)17-24(27)26-15-21-13-9-10-14-22(21)23(16-26)20-11-7-6-8-12-20/h6-14,19,23H,4-5,15-18H2,1-3H3
InChIKeyHZSQIULUZLNVSX-UHFFFAOYSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86946339) is 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)C(C)CS(=O)(=O)CC.
What is the InChIKey of 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HZSQIULUZLNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-4-25(19(3)18-30(28,29)5-2)17-24(27)26-15-21-13-9-10-14-22(21)23(16-26)20-11-7-6-8-12-20/h6-14,19,23H,4-5,15-18H2,1-3H3.
What are the key properties of 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 428.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86946339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).