methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate

C28H24ClNO6S — CID 69156846

IUPACmethyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate
SMILESCCC(=O)c1c(-c2ccc(C(=O)OC)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H24ClNO6S/c1-4-24(31)26-25(18-7-9-19(10-8-18)28(33)36-2)23-15-20(29)11-14-22(23)27(32)30(26)16-17-5-12-21(13-6-17)37(3,34)35/h5-15H,4,16H2,1-3H3
InChIKeyUVGGMKDFKBWTBX-UHFFFAOYSA-N
MW538.02 g/mol
LogP5.15
Rot. Bonds7

About methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate

methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate (PubChem CID 69156846) has the molecular formula C28H24ClNO6S and a molecular weight of 538.02 g/mol. Its IUPAC name is methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate
PubChem CID69156846
Molecular FormulaC28H24ClNO6S
Molecular Weight538.02 g/mol
Exact Mass537.10
IUPAC Namemethyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate
SMILESCCC(=O)c1c(-c2ccc(C(=O)OC)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H24ClNO6S/c1-4-24(31)26-25(18-7-9-19(10-8-18)28(33)36-2)23-15-20(29)11-14-22(23)27(32)30(26)16-17-5-12-21(13-6-17)37(3,34)35/h5-15H,4,16H2,1-3H3
InChIKeyUVGGMKDFKBWTBX-UHFFFAOYSA-N
XLogP5.15
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate with MolForge

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Related Compounds

6-chloro-2-(4-methanesulfonylbenzyl)-4-phenyl-3-propionyl-2H-isoquinolin-1-one
CID 44451693
Methyl 6-chloro-4-[4-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
CID 44451763
Methyl 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
CID 44451764
Methyl 6-chloro-2-(4-(methylsulfonyl)benzyl)-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylate
CID 44451791
4-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]benzoate
CID 44629616
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599564
Methyl 4-[4-(benzenesulfonyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
CID 138973849
Methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
CID 138973850
3-Butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one
CID 10128199
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carbaldehyde
CID 23060611
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic acid
CID 23060778
6-chloro-2-(4-methanesulfonylbenzyl)-3-pentanoyl-4-phenyl-2H-isoquinolin-1-one
CID 23060891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate (CID 69156846) is methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate is CCC(=O)c1c(-c2ccc(C(=O)OC)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate?
The InChIKey is UVGGMKDFKBWTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6S/c1-4-24(31)26-25(18-7-9-19(10-8-18)28(33)36-2)23-15-20(29)11-14-22(23)27(32)30(26)16-17-5-12-21(13-6-17)37(3,34)35/h5-15H,4,16H2,1-3H3.
What are the key properties of methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate?
methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate has a molecular weight of 538.02 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-propanoylisoquinolin-4-yl]benzoate is sourced from PubChem (CID 69156846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).