ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C26H25NO6S — CID 102294379

IUPACethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H25NO6S/c1-4-33-26(29)23-21-7-5-6-8-22(21)25(28)27(24(23)18-11-13-19(32-3)14-12-18)34(30,31)20-15-9-17(2)10-16-20/h5-16,23-24H,4H2,1-3H3
InChIKeyQZDCEMXSUCVYAA-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.24
Rot. Bonds6

About ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294379) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294379
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Nameethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H25NO6S/c1-4-33-26(29)23-21-7-5-6-8-22(21)25(28)27(24(23)18-11-13-19(32-3)14-12-18)34(30,31)20-15-9-17(2)10-16-20/h5-16,23-24H,4H2,1-3H3
InChIKeyQZDCEMXSUCVYAA-UHFFFAOYSA-N
XLogP4.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-Methoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137638637
4-(1-(4-Fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137639095
Ethyl 1-{[3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3244661
(3R,4R)-3-(4-((cis)-4-methylcyclohexyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591612
(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591613
(3R,4R)-3-(4-(benzyloxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591627
(3R,4R)-3-(4-(3,4-dimethylphenoxy)phenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591629
(3R,4R)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591651
(3R,4R)-2-(cyclopropylmethyl)-1-oxo-3-(4-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591652
4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 122189302
4-(6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137638882
4-(1-Phenyl-6-propoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137650156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 102294379) is ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is QZDCEMXSUCVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-4-33-26(29)23-21-7-5-6-8-22(21)25(28)27(24(23)18-11-13-19(32-3)14-12-18)34(30,31)20-15-9-17(2)10-16-20/h5-16,23-24H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).