[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C24H19F2NO5S — CID 2553383

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H19F2NO5S/c25-21-9-8-17(13-22(21)26)23(28)15-32-24(29)18-6-3-7-20(12-18)33(30,31)27-11-10-16-4-1-2-5-19(16)14-27/h1-9,12-13H,10-11,14-15H2
InChIKeyJBPVOBIUZAZGQK-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.75
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2553383) has the molecular formula C24H19F2NO5S and a molecular weight of 471.48 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2553383
Molecular FormulaC24H19F2NO5S
Molecular Weight471.48 g/mol
Exact Mass471.10
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H19F2NO5S/c25-21-9-8-17(13-22(21)26)23(28)15-32-24(29)18-6-3-7-20(12-18)33(30,31)27-11-10-16-4-1-2-5-19(16)14-27/h1-9,12-13H,10-11,14-15H2
InChIKeyJBPVOBIUZAZGQK-UHFFFAOYSA-N
XLogP3.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2553383) is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is JBPVOBIUZAZGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO5S/c25-21-9-8-17(13-22(21)26)23(28)15-32-24(29)18-6-3-7-20(12-18)33(30,31)27-11-10-16-4-1-2-5-19(16)14-27/h1-9,12-13H,10-11,14-15H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 471.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2553383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).