N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide

C9H12N2O4S — CID 43550435

IUPACN-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C9H12N2O4S/c1-2-16(12,13)11-7-4-9-8(3-6(7)10)14-5-15-9/h3-4,11H,2,5,10H2,1H3
InChIKeyZMVRXAZQGGCIIU-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.76
Rot. Bonds3

About N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide

N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide (PubChem CID 43550435) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
PubChem CID43550435
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C9H12N2O4S/c1-2-16(12,13)11-7-4-9-8(3-6(7)10)14-5-15-9/h3-4,11H,2,5,10H2,1H3
InChIKeyZMVRXAZQGGCIIU-UHFFFAOYSA-N
XLogP0.76
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
CID 2384847
N-(1,3-benzodioxol-5-yl)ethanesulfonamide
CID 1225729
N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 868942
N-1,3-benzodioxol-5-yl-3,4-dimethoxybenzenesulfonamide
CID 768991
N'-(1,3-Benzodioxol-5-YL)-N,N-dimethylsulfamide
CID 853738
(E)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 949427
N-1,3-benzodioxol-5-yl-5-fluoro-2-methoxybenzenesulfonamide
CID 1508539
N-(Benzo[d][1,3]dioxol-5-yl)benzenesulfonamide
CID 774088
1,2-Diamino-4,5-methylenedioxybenzene
CID 3080788
1,2-Diamino-4,5-methylenedioxybenzene dihydrochloride
CID 12896362
2,2-difluoro-2H-1,3-benzodioxole-5,6-diamine
CID 3417861

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide (CID 43550435) is N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide is CCS(=O)(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide?
The InChIKey is ZMVRXAZQGGCIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-2-16(12,13)11-7-4-9-8(3-6(7)10)14-5-15-9/h3-4,11H,2,5,10H2,1H3.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide?
N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide has a molecular weight of 244.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide is sourced from PubChem (CID 43550435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).