6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C24H18ClNO5S — CID 23060778

IUPAC6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C24H18ClNO5S/c1-32(30,31)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyFCUIEADCXLRVFV-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.47
Rot. Bonds5

About 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060778) has the molecular formula C24H18ClNO5S and a molecular weight of 467.93 g/mol. Its IUPAC name is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060778
Molecular FormulaC24H18ClNO5S
Molecular Weight467.93 g/mol
Exact Mass467.06
IUPAC Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C24H18ClNO5S/c1-32(30,31)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyFCUIEADCXLRVFV-UHFFFAOYSA-N
XLogP4.47
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060778) is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is CS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is FCUIEADCXLRVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO5S/c1-32(30,31)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 467.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).