[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C25H21NO7S — CID 71905375

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO7S/c27-22(19-7-10-23-24(13-19)33-16-32-23)15-31-25(28)18-5-8-21(9-6-18)34(29,30)26-12-11-17-3-1-2-4-20(17)14-26/h1-10,13H,11-12,14-16H2
InChIKeyHJAPOJUEMWLXLV-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.20
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 71905375) has the molecular formula C25H21NO7S and a molecular weight of 479.51 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID71905375
Molecular FormulaC25H21NO7S
Molecular Weight479.51 g/mol
Exact Mass479.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO7S/c27-22(19-7-10-23-24(13-19)33-16-32-23)15-31-25(28)18-5-8-21(9-6-18)34(29,30)26-12-11-17-3-1-2-4-20(17)14-26/h1-10,13H,11-12,14-16H2
InChIKeyHJAPOJUEMWLXLV-UHFFFAOYSA-N
XLogP3.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2358543
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 24518652
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4244240
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23903578
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 71905375) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is HJAPOJUEMWLXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7S/c27-22(19-7-10-23-24(13-19)33-16-32-23)15-31-25(28)18-5-8-21(9-6-18)34(29,30)26-12-11-17-3-1-2-4-20(17)14-26/h1-10,13H,11-12,14-16H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 479.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 71905375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).