methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate

C25H20ClNO5S — CID 69157131

IUPACmethyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H20ClNO5S/c1-32-25(29)23-22(17-8-11-19(12-9-17)33(2,30)31)21-14-18(26)10-13-20(21)24(28)27(23)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3
InChIKeyMCTJXJXAVZSNRZ-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.56
Rot. Bonds5

About methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate

methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 69157131) has the molecular formula C25H20ClNO5S and a molecular weight of 481.96 g/mol. Its IUPAC name is methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID69157131
Molecular FormulaC25H20ClNO5S
Molecular Weight481.96 g/mol
Exact Mass481.08
IUPAC Namemethyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H20ClNO5S/c1-32-25(29)23-22(17-8-11-19(12-9-17)33(2,30)31)21-14-18(26)10-13-20(21)24(28)27(23)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3
InChIKeyMCTJXJXAVZSNRZ-UHFFFAOYSA-N
XLogP4.56
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
CID 54681551
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate
CID 139995847
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid
CID 69156780
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
CID 69155524

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 69157131) is methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is MCTJXJXAVZSNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5S/c1-32-25(29)23-22(17-8-11-19(12-9-17)33(2,30)31)21-14-18(26)10-13-20(21)24(28)27(23)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3.
What are the key properties of methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate?
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 481.96 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 69157131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).