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

C25H22N2O7S — CID 2358543

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O7S/c28-24(26-20-8-9-22-23(13-20)34-16-33-22)15-32-25(29)18-6-3-7-21(12-18)35(30,31)27-11-10-17-4-1-2-5-19(17)14-27/h1-9,12-13H,10-11,14-16H2,(H,26,28)
InChIKeyQEGFZFMSIXBBTK-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.96
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2358543) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2358543
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O7S/c28-24(26-20-8-9-22-23(13-20)34-16-33-22)15-32-25(29)18-6-3-7-21(12-18)35(30,31)27-11-10-17-4-1-2-5-19(17)14-27/h1-9,12-13H,10-11,14-16H2,(H,26,28)
InChIKeyQEGFZFMSIXBBTK-UHFFFAOYSA-N
XLogP2.96
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801023
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553399
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375
N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342798
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7042915
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553434
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2338041
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2358543) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is QEGFZFMSIXBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c28-24(26-20-8-9-22-23(13-20)34-16-33-22)15-32-25(29)18-6-3-7-21(12-18)35(30,31)27-11-10-17-4-1-2-5-19(17)14-27/h1-9,12-13H,10-11,14-16H2,(H,26,28).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 494.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2358543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).