3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C19H22N2O5S — CID 113138727

IUPAC3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-27(23,24)21(14-15-5-3-2-4-6-15)10-9-19(22)20-16-7-8-17-18(13-16)26-12-11-25-17/h2-8,13H,9-12,14H2,1H3,(H,20,22)
InChIKeyKNJXOKQEFLTCBS-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.25
Rot. Bonds7

About 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 113138727) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID113138727
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-27(23,24)21(14-15-5-3-2-4-6-15)10-9-19(22)20-16-7-8-17-18(13-16)26-12-11-25-17/h2-8,13H,9-12,14H2,1H3,(H,20,22)
InChIKeyKNJXOKQEFLTCBS-UHFFFAOYSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138726
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141358
3-[benzyl(methylsulfonyl)amino]-N-(4-ethylphenyl)propanamide
CID 113138683
3-[benzyl(methylsulfonyl)amino]-N-(4-fluorophenyl)propanamide
CID 113138694
N-(1,3-benzodioxol-5-yl)-3-[furan-2-ylmethyl(methylsulfonyl)amino]propanamide
CID 113138579
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
3-[methylsulfonyl(pyridin-4-ylmethyl)amino]-N-phenylpropanamide
CID 113140070
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
CID 108951740
N-(3-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139382
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 113138727) is 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is KNJXOKQEFLTCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-27(23,24)21(14-15-5-3-2-4-6-15)10-9-19(22)20-16-7-8-17-18(13-16)26-12-11-25-17/h2-8,13H,9-12,14H2,1H3,(H,20,22).
What are the key properties of 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 390.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 113138727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).