N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide

C17H18N2O5S — CID 113141566

IUPACN-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-25(21,22)19(14-5-3-2-4-6-14)10-9-17(20)18-13-7-8-15-16(11-13)24-12-23-15/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyQBVGJTKMUKLQJO-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.21
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide

N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide (PubChem CID 113141566) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
PubChem CID113141566
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-25(21,22)19(14-5-3-2-4-6-14)10-9-17(20)18-13-7-8-15-16(11-13)24-12-23-15/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyQBVGJTKMUKLQJO-UHFFFAOYSA-N
XLogP2.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 113147284
N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138726
N-(3,4-dimethylphenyl)-3-(N-methylsulfonylanilino)propanamide
CID 113141510
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
CID 119913138
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide (CID 113141566) is N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide?
The InChIKey is QBVGJTKMUKLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-25(21,22)19(14-5-3-2-4-6-14)10-9-17(20)18-13-7-8-15-16(11-13)24-12-23-15/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide has a molecular weight of 362.41 g/mol, XLogP of 2.21, 6 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-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 113141566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).