N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide

C19H20N2O5S — CID 110342798

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
SMILESO=C(CCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O5S/c22-19(20-16-5-6-17-18(11-16)26-13-25-17)8-10-27(23,24)21-9-7-14-3-1-2-4-15(14)12-21/h1-6,11H,7-10,12-13H2,(H,20,22)
InChIKeyOZOATADLYKOAEC-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.13
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide (PubChem CID 110342798) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
PubChem CID110342798
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
SMILESO=C(CCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O5S/c22-19(20-16-5-6-17-18(11-16)26-13-25-17)8-10-27(23,24)21-9-7-14-3-1-2-4-15(14)12-21/h1-6,11H,7-10,12-13H2,(H,20,22)
InChIKeyOZOATADLYKOAEC-UHFFFAOYSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-fluorophenyl)propanamide
CID 110342779
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide
CID 110342760
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3,5-dimethylphenyl)propanamide
CID 110342768
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2358543
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343242
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248269
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342802
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(3,4-dimethylphenyl)propanamide
CID 110343084
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 110342745
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide (CID 110342798) is N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide is O=C(CCS(=O)(=O)N1CCc2ccccc2C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide?
The InChIKey is OZOATADLYKOAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-19(20-16-5-6-17-18(11-16)26-13-25-17)8-10-27(23,24)21-9-7-14-3-1-2-4-15(14)12-21/h1-6,11H,7-10,12-13H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide has a molecular weight of 388.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide is sourced from PubChem (CID 110342798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).