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

C25H23NO5S — CID 102294382

IUPACethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C25H23NO5S/c1-3-31-25(28)22-20-11-7-8-12-21(20)24(27)26(23(22)18-9-5-4-6-10-18)32(29,30)19-15-13-17(2)14-16-19/h4-16,22-23H,3H2,1-2H3
InChIKeyJACCUVDKVIRXQO-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.23
Rot. Bonds5

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

ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294382) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294382
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C25H23NO5S/c1-3-31-25(28)22-20-11-7-8-12-21(20)24(27)26(23(22)18-9-5-4-6-10-18)32(29,30)19-15-13-17(2)14-16-19/h4-16,22-23H,3H2,1-2H3
InChIKeyJACCUVDKVIRXQO-UHFFFAOYSA-N
XLogP4.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate
CID 24978865
ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
Ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973875
2-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
CID 154708073
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
(3R,4S)-2-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 16232336
Ethyl 3-(2,4-difluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 59478946
Ethyl 3-(4-fluorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 118587988
Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
CID 91113029

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (CID 102294382) is ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is JACCUVDKVIRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-3-31-25(28)22-20-11-7-8-12-21(20)24(27)26(23(22)18-9-5-4-6-10-18)32(29,30)19-15-13-17(2)14-16-19/h4-16,22-23H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).