N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide

C11H16N2O4S — CID 43144936

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2O4S/c1-18(14,15)13-5-4-12-7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6,12-13H,4-5,7-8H2,1H3
InChIKeyWJQFOWFIVKBLID-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.05
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide (PubChem CID 43144936) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
PubChem CID43144936
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2O4S/c1-18(14,15)13-5-4-12-7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6,12-13H,4-5,7-8H2,1H3
InChIKeyWJQFOWFIVKBLID-UHFFFAOYSA-N
XLogP0.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
CID 47395008
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
CID 63271377
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]quinoline-5-sulfonamide
CID 19007070

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide (CID 43144936) is N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide?
The InChIKey is WJQFOWFIVKBLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-18(14,15)13-5-4-12-7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6,12-13H,4-5,7-8H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide has a molecular weight of 272.33 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 43144936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).