N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C25H24N2O5S — CID 55340973

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H24N2O5S/c28-25(26-15-21-17-31-23-10-3-4-11-24(23)32-21)19-8-5-9-22(14-19)33(29,30)27-13-12-18-6-1-2-7-20(18)16-27/h1-11,14,21H,12-13,15-17H2,(H,26,28)
InChIKeyFWRWOMPKKNZFKX-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.00
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 55340973) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID55340973
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C25H24N2O5S/c28-25(26-15-21-17-31-23-10-3-4-11-24(23)32-21)19-8-5-9-22(14-19)33(29,30)27-13-12-18-6-1-2-7-20(18)16-27/h1-11,14,21H,12-13,15-17H2,(H,26,28)
InChIKeyFWRWOMPKKNZFKX-UHFFFAOYSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100581717
N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 86988974
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133250745
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 41291988
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 55340973) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is FWRWOMPKKNZFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-25(26-15-21-17-31-23-10-3-4-11-24(23)32-21)19-8-5-9-22(14-19)33(29,30)27-13-12-18-6-1-2-7-20(18)16-27/h1-11,14,21H,12-13,15-17H2,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 464.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 55340973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).