7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C11H15NO4S — CID 43444653

IUPAC7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCS(=O)(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C11H15NO4S/c1-2-17(13,14)7-8-5-10-11(6-9(8)12)16-4-3-15-10/h5-6H,2-4,7,12H2,1H3
InChIKeyPGLAGTNHGRHACU-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.97
Rot. Bonds3

About 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43444653) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43444653
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCS(=O)(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C11H15NO4S/c1-2-17(13,14)7-8-5-10-11(6-9(8)12)16-4-3-15-10/h5-6H,2-4,7,12H2,1H3
InChIKeyPGLAGTNHGRHACU-UHFFFAOYSA-N
XLogP0.97
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43382367
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
7-[[methyl(pentan-3-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43570680
7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 107753748
propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 82550278
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
7-(2-butoxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260155
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 43259791
methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039

Frequently Asked Questions

What is the IUPAC name of 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43444653) is 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CCS(=O)(=O)Cc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is PGLAGTNHGRHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-17(13,14)7-8-5-10-11(6-9(8)12)16-4-3-15-10/h5-6H,2-4,7,12H2,1H3.
What are the key properties of 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 257.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43444653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).