ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

C26H25NO5S — CID 102294389

IUPACethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(C)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO5S/c1-4-32-26(29)23-22-16-18(3)12-15-21(22)25(28)27(24(23)19-8-6-5-7-9-19)33(30,31)20-13-10-17(2)11-14-20/h5-16,23-24H,4H2,1-3H3
InChIKeyNAGLHPJVTVDWAW-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.54
Rot. Bonds5

About ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294389) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294389
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Nameethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(C)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO5S/c1-4-32-26(29)23-22-16-18(3)12-15-21(22)25(28)27(24(23)19-8-6-5-7-9-19)33(30,31)20-13-10-17(2)11-14-20/h5-16,23-24H,4H2,1-3H3
InChIKeyNAGLHPJVTVDWAW-UHFFFAOYSA-N
XLogP4.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
ethyl (3R,4R)-3-(2,4-dimethylphenyl)-7-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 163981510
ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15185258
Ethyl 7,12-dioxo-3-tosyl-1,2,3,4,7,12-hexahydronaphtho[2,3-f]isoquinoline-2-carboxylate
CID 15524518
Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
CID 91113029
Ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294377
Ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294380
Ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294381
Ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294382

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (CID 102294389) is ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2cc(C)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is NAGLHPJVTVDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-4-32-26(29)23-22-16-18(3)12-15-21(22)25(28)27(24(23)19-8-6-5-7-9-19)33(30,31)20-13-10-17(2)11-14-20/h5-16,23-24H,4H2,1-3H3.
What are the key properties of ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).