ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C27H24ClNO6S — CID 138973621

IUPACethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccc(Cl)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C(C)=O)c1
InChIInChI=1S/C27H24ClNO6S/c1-4-35-27(32)24-22-13-10-20(28)15-23(22)26(31)29(36(33,34)21-11-8-16(2)9-12-21)25(24)19-7-5-6-18(14-19)17(3)30/h5-15,24-25H,4H2,1-3H3
InChIKeyKPOWLZKEKOJPBI-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.08
Rot. Bonds6

About ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 138973621) has the molecular formula C27H24ClNO6S and a molecular weight of 526.01 g/mol. Its IUPAC name is ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID138973621
Molecular FormulaC27H24ClNO6S
Molecular Weight526.01 g/mol
Exact Mass525.10
IUPAC Nameethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccc(Cl)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C(C)=O)c1
InChIInChI=1S/C27H24ClNO6S/c1-4-35-27(32)24-22-13-10-20(28)15-23(22)26(31)29(36(33,34)21-11-8-16(2)9-12-21)25(24)19-7-5-6-18(14-19)17(3)30/h5-15,24-25H,4H2,1-3H3
InChIKeyKPOWLZKEKOJPBI-UHFFFAOYSA-N
XLogP5.08
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(3-acetylphenyl)-7-chloro-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 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386
ethyl 2-[(2R,3S,4R)-7-chloro-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]acetate
CID 122221098
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate
CID 102266899
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
ethyl 2-[(2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 53231030
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 177386607
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 138973621) is ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccc(Cl)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is KPOWLZKEKOJPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO6S/c1-4-35-27(32)24-22-13-10-20(28)15-23(22)26(31)29(36(33,34)21-11-8-16(2)9-12-21)25(24)19-7-5-6-18(14-19)17(3)30/h5-15,24-25H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 526.01 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 138973621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).