3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one

C27H24ClNO4S — CID 10128199

IUPAC3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one
SMILESCCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H24ClNO4S/c1-3-7-24(30)26-25(19-8-5-4-6-9-19)23-16-20(28)12-15-22(23)27(31)29(26)17-18-10-13-21(14-11-18)34(2,32)33/h4-6,8-16H,3,7,17H2,1-2H3
InChIKeyYXMNIMJTEMATLJ-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.76
Rot. Bonds7

About 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one

3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one (PubChem CID 10128199) has the molecular formula C27H24ClNO4S and a molecular weight of 494.01 g/mol. Its IUPAC name is 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one
PubChem CID10128199
Molecular FormulaC27H24ClNO4S
Molecular Weight494.01 g/mol
Exact Mass493.11
IUPAC Name3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one
SMILESCCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H24ClNO4S/c1-3-7-24(30)26-25(19-8-5-4-6-9-19)23-16-20(28)12-15-22(23)27(31)29(26)17-18-10-13-21(14-11-18)34(2,32)33/h4-6,8-16H,3,7,17H2,1-2H3
InChIKeyYXMNIMJTEMATLJ-UHFFFAOYSA-N
XLogP5.76
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one?
The IUPAC name of 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one (CID 10128199) is 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one is CCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one?
The InChIKey is YXMNIMJTEMATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4S/c1-3-7-24(30)26-25(19-8-5-4-6-9-19)23-16-20(28)12-15-22(23)27(31)29(26)17-18-10-13-21(14-11-18)34(2,32)33/h4-6,8-16H,3,7,17H2,1-2H3.
What are the key properties of 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one?
3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one has a molecular weight of 494.01 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one is sourced from PubChem (CID 10128199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).