6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

C21H20ClNO4S — CID 118027910

IUPAC6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClNO4S/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(28(2,25)26)6-8-20(18)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyKRXFNAPNSZKUKH-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.05
Rot. Bonds5

About 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (PubChem CID 118027910) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
PubChem CID118027910
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClNO4S/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(28(2,25)26)6-8-20(18)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyKRXFNAPNSZKUKH-UHFFFAOYSA-N
XLogP4.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (CID 118027910) is 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is KRXFNAPNSZKUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(28(2,25)26)6-8-20(18)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 417.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118027910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).