ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C27H24ClNO7S — CID 102294381

IUPACethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(Cl)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H24ClNO7S/c1-4-36-27(32)23-22-15-19(28)11-14-21(22)25(30)29(37(33,34)20-12-5-16(2)6-13-20)24(23)17-7-9-18(10-8-17)26(31)35-3/h5-15,23-24H,4H2,1-3H3
InChIKeyTXKZCKSTENHBPZ-UHFFFAOYSA-N
MW542.01 g/mol
LogP4.67
Rot. Bonds6

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

ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294381) has the molecular formula C27H24ClNO7S and a molecular weight of 542.01 g/mol. Its IUPAC name is ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294381
Molecular FormulaC27H24ClNO7S
Molecular Weight542.01 g/mol
Exact Mass541.10
IUPAC Nameethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(Cl)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H24ClNO7S/c1-4-36-27(32)23-22-15-19(28)11-14-21(22)25(30)29(37(33,34)20-12-5-16(2)6-13-20)24(23)17-7-9-18(10-8-17)26(31)35-3/h5-15,23-24H,4H2,1-3H3
InChIKeyTXKZCKSTENHBPZ-UHFFFAOYSA-N
XLogP4.67
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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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 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
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 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294382
Ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294385
Ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294387
Ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294389
Ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973621
Methyl 4-[4-(benzenesulfonyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
CID 138973849
Methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
CID 138973850
methyl 4-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]benzoate
CID 58129155

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 102294381) is ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2cc(Cl)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is TXKZCKSTENHBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO7S/c1-4-36-27(32)23-22-15-19(28)11-14-21(22)25(30)29(37(33,34)20-12-5-16(2)6-13-20)24(23)17-7-9-18(10-8-17)26(31)35-3/h5-15,23-24H,4H2,1-3H3.
What are the key properties of ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 542.01 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).