ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C26H24FNO6S — CID 138973875

IUPACethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2c(F)cccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H24FNO6S/c1-4-34-26(30)23-22-20(6-5-7-21(22)27)25(29)28(24(23)17-10-12-18(33-3)13-11-17)35(31,32)19-14-8-16(2)9-15-19/h5-15,23-24H,4H2,1-3H3
InChIKeySZTMSPYZTYTDBM-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.38
Rot. Bonds6

About ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 138973875) has the molecular formula C26H24FNO6S and a molecular weight of 497.54 g/mol. Its IUPAC name is ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID138973875
Molecular FormulaC26H24FNO6S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Nameethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2c(F)cccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C26H24FNO6S/c1-4-34-26(30)23-22-20(6-5-7-21(22)27)25(29)28(24(23)17-10-12-18(33-3)13-11-17)35(31,32)19-14-8-16(2)9-15-19/h5-15,23-24H,4H2,1-3H3
InChIKeySZTMSPYZTYTDBM-UHFFFAOYSA-N
XLogP4.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-fluoro-3-(4-methoxyphenyl)-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
(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)-2-methyl-1-oxo-3-(4-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591651
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
ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610023
(2S,6S)-2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102730
2-(4-Fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 2826336
4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 57422406

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 138973875) is ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2c(F)cccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is SZTMSPYZTYTDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO6S/c1-4-34-26(30)23-22-20(6-5-7-21(22)27)25(29)28(24(23)17-10-12-18(33-3)13-11-17)35(31,32)19-14-8-16(2)9-15-19/h5-15,23-24H,4H2,1-3H3.
What are the key properties of ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 138973875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).