4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one

C24H27NO4S — CID 144832847

IUPAC4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H27NO4S/c1-3-30(27,28)18-13-14-23(29-17-9-5-4-6-10-17)21(15-18)22-16-25(2)24(26)20-12-8-7-11-19(20)22/h7-8,11-17H,3-6,9-10H2,1-2H3
InChIKeyNPIANAZZJAVFFZ-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.71
Rot. Bonds5

About 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one

4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one (PubChem CID 144832847) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
PubChem CID144832847
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H27NO4S/c1-3-30(27,28)18-13-14-23(29-17-9-5-4-6-10-17)21(15-18)22-16-25(2)24(26)20-12-8-7-11-19(20)22/h7-8,11-17H,3-6,9-10H2,1-2H3
InChIKeyNPIANAZZJAVFFZ-UHFFFAOYSA-N
XLogP4.71
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one (CID 144832847) is 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one is CCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
The InChIKey is NPIANAZZJAVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-3-30(27,28)18-13-14-23(29-17-9-5-4-6-10-17)21(15-18)22-16-25(2)24(26)20-12-8-7-11-19(20)22/h7-8,11-17H,3-6,9-10H2,1-2H3.
What are the key properties of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one?
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one has a molecular weight of 425.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 144832847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).