ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

C25H22ClNO5S — CID 102294380

IUPACethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(Cl)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C25H22ClNO5S/c1-3-32-25(29)22-21-15-18(26)11-14-20(21)24(28)27(23(22)17-7-5-4-6-8-17)33(30,31)19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3
InChIKeyWHFFCRCZKHEPNB-UHFFFAOYSA-N
MW483.97 g/mol
LogP4.88
Rot. Bonds5

About ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294380) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294380
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Nameethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cc(Cl)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C25H22ClNO5S/c1-3-32-25(29)22-21-15-18(26)11-14-20(21)24(28)27(23(22)17-7-5-4-6-8-17)33(30,31)19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3
InChIKeyWHFFCRCZKHEPNB-UHFFFAOYSA-N
XLogP4.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
Ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294377
Ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294381
Ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294382
Ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294385
Ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294387
Ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294389
Ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973404
Ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973621
methyl (3R,4R)-3-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 139050054

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (CID 102294380) is ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2cc(Cl)ccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is WHFFCRCZKHEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-3-32-25(29)22-21-15-18(26)11-14-20(21)24(28)27(23(22)17-7-5-4-6-8-17)33(30,31)19-12-9-16(2)10-13-19/h4-15,22-23H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 483.97 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).