2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide

C11H16N2O4S — CID 106333551

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2O4S/c1-12-18(14,15)5-4-13-7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6,12-13H,4-5,7-8H2,1H3
InChIKeyFIFCSPUHIWLQCF-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.05
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide (PubChem CID 106333551) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
PubChem CID106333551
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2O4S/c1-12-18(14,15)5-4-13-7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6,12-13H,4-5,7-8H2,1H3
InChIKeyFIFCSPUHIWLQCF-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-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
CID 106333461
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 113490391
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide (CID 106333551) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide?
The InChIKey is FIFCSPUHIWLQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-12-18(14,15)5-4-13-7-9-2-3-10-11(6-9)17-8-16-10/h2-3,6,12-13H,4-5,7-8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide 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 2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide is sourced from PubChem (CID 106333551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).