4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one

C19H19NO4S — CID 118021503

IUPAC4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one
SMILESCCCOc1ccc(S(C)(=O)=O)cc1-c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H19NO4S/c1-3-10-24-18-9-8-13(25(2,22)23)11-16(18)17-12-20-19(21)15-7-5-4-6-14(15)17/h4-9,11-12H,3,10H2,1-2H3,(H,20,21)
InChIKeyKGJRDFXSNSRPNJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.39
Rot. Bonds5

About 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one

4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one (PubChem CID 118021503) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one
PubChem CID118021503
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one
SMILESCCCOc1ccc(S(C)(=O)=O)cc1-c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H19NO4S/c1-3-10-24-18-9-8-13(25(2,22)23)11-16(18)17-12-20-19(21)15-7-5-4-6-14(15)17/h4-9,11-12H,3,10H2,1-2H3,(H,20,21)
InChIKeyKGJRDFXSNSRPNJ-UHFFFAOYSA-N
XLogP3.39
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one (CID 118021503) is 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one is CCCOc1ccc(S(C)(=O)=O)cc1-c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one?
The InChIKey is KGJRDFXSNSRPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-10-24-18-9-8-13(25(2,22)23)11-16(18)17-12-20-19(21)15-7-5-4-6-14(15)17/h4-9,11-12H,3,10H2,1-2H3,(H,20,21).
What are the key properties of 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one?
4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one has a molecular weight of 357.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonyl-2-propoxyphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 118021503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).