ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C26H23F2NO6S — CID 138973191

IUPACethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(OC)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(F)ccc1F
InChIInChI=1S/C26H23F2NO6S/c1-4-35-26(31)23-20-14-17(34-3)8-11-19(20)25(30)29(24(23)21-13-16(27)7-12-22(21)28)36(32,33)18-9-5-15(2)6-10-18/h5-14,23-24H,4H2,1-3H3
InChIKeyMFFRNIVPIQMKNZ-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.51
Rot. Bonds6

About ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 138973191) has the molecular formula C26H23F2NO6S and a molecular weight of 515.53 g/mol. Its IUPAC name is ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID138973191
Molecular FormulaC26H23F2NO6S
Molecular Weight515.53 g/mol
Exact Mass515.12
IUPAC Nameethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(OC)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(F)ccc1F
InChIInChI=1S/C26H23F2NO6S/c1-4-35-26(31)23-20-14-17(34-3)8-11-19(20)25(30)29(24(23)21-13-16(27)7-12-22(21)28)36(32,33)18-9-5-15(2)6-10-18/h5-14,23-24H,4H2,1-3H3
InChIKeyMFFRNIVPIQMKNZ-UHFFFAOYSA-N
XLogP4.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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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
4-(1-Phenyl-6-propoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137650156
4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422407
Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973875
4-(1-((4-fluorophenoxy)methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 4119586
4-(6,7-dimethoxy-1-((3-(trifluoromethyl)phenoxy)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 4228271
N,N-diethyl-4-(1-((4-fluorophenoxy)methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 5009097
4-(6,7-dimethoxy-1-((3-(trifluoromethyl)phenoxy)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N,N-diethylbenzenesulfonamide
CID 5172299
Ethyl 3-[4-[4-fluoro-3-(4-methoxyphenyl)phenoxy]phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylate
CID 124009821
ethyl (3R,4R)-3-[4-[4-fluoro-3-(4-methoxyphenyl)phenoxy]phenyl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylate
CID 145679808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 138973191) is ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2cc(OC)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cc(F)ccc1F.
What is the InChIKey of ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is MFFRNIVPIQMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO6S/c1-4-35-26(31)23-20-14-17(34-3)8-11-19(20)25(30)29(24(23)21-13-16(27)7-12-22(21)28)36(32,33)18-9-5-15(2)6-10-18/h5-14,23-24H,4H2,1-3H3.
What are the key properties of ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 138973191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).