6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid

C18H14ClNO6S — CID 54681551

IUPAC6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(O)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C18H14ClNO6S/c1-27(25,26)12-5-2-10(3-6-12)9-20-15(18(23)24)16(21)14-8-11(19)4-7-13(14)17(20)22/h2-8,21H,9H2,1H3,(H,23,24)
InChIKeyHHQLYNILRQRAFA-UHFFFAOYSA-N
MW407.83 g/mol
LogP2.51
Rot. Bonds4

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

6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 54681551) has the molecular formula C18H14ClNO6S and a molecular weight of 407.83 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
PubChem CID54681551
Molecular FormulaC18H14ClNO6S
Molecular Weight407.83 g/mol
Exact Mass407.02
IUPAC Name6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(O)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C18H14ClNO6S/c1-27(25,26)12-5-2-10(3-6-12)9-20-15(18(23)24)16(21)14-8-11(19)4-7-13(14)17(20)22/h2-8,21H,9H2,1H3,(H,23,24)
InChIKeyHHQLYNILRQRAFA-UHFFFAOYSA-N
XLogP2.51
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
methyl 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-pyrrolidin-1-ylisoquinoline-3-carboxylate
CID 139995847
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one
CID 10046006
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
CID 69155524
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid (CID 54681551) is 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid is CS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(O)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is HHQLYNILRQRAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO6S/c1-27(25,26)12-5-2-10(3-6-12)9-20-15(18(23)24)16(21)14-8-11(19)4-7-13(14)17(20)22/h2-8,21H,9H2,1H3,(H,23,24).
What are the key properties of 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid?
6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 407.83 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 54681551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).