N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide

C18H20N2O5S — CID 113138726

IUPACN-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-26(22,23)20(12-14-5-3-2-4-6-14)10-9-18(21)19-15-7-8-16-17(11-15)25-13-24-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21)
InChIKeyLVJPSIAFHPYVIB-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.21
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide

N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide (PubChem CID 113138726) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
PubChem CID113138726
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-26(22,23)20(12-14-5-3-2-4-6-14)10-9-18(21)19-15-7-8-16-17(11-15)25-13-24-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21)
InChIKeyLVJPSIAFHPYVIB-UHFFFAOYSA-N
XLogP2.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113138727
N-(1,3-benzodioxol-5-yl)-3-[furan-2-ylmethyl(methylsulfonyl)amino]propanamide
CID 113138579
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
3-[benzyl(methylsulfonyl)amino]-N-(4-fluorophenyl)propanamide
CID 113138694
3-[benzyl(methylsulfonyl)amino]-N-(4-ethylphenyl)propanamide
CID 113138683
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482
3-[methylsulfonyl(pyridin-4-ylmethyl)amino]-N-phenylpropanamide
CID 113140070
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141358
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide (CID 113138726) is N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide?
The InChIKey is LVJPSIAFHPYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-26(22,23)20(12-14-5-3-2-4-6-14)10-9-18(21)19-15-7-8-16-17(11-15)25-13-24-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide has a molecular weight of 376.43 g/mol, XLogP of 2.21, 7 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-[benzyl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 113138726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).