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

C12H17NO4S — CID 43382367

IUPAC7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCS(=O)(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H17NO4S/c1-2-5-18(14,15)8-9-6-11-12(7-10(9)13)17-4-3-16-11/h6-7H,2-5,8,13H2,1H3
InChIKeyVFAILNHVBFEQTD-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds4

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

7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43382367) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43382367
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCS(=O)(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H17NO4S/c1-2-5-18(14,15)8-9-6-11-12(7-10(9)13)17-4-3-16-11/h6-7H,2-5,8,13H2,1H3
InChIKeyVFAILNHVBFEQTD-UHFFFAOYSA-N
XLogP1.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
7-(2-butoxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260155
7-[[methyl(pentan-3-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43570680
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
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
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203

Frequently Asked Questions

What is the IUPAC name of 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43382367) is 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CCCS(=O)(=O)Cc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is VFAILNHVBFEQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-2-5-18(14,15)8-9-6-11-12(7-10(9)13)17-4-3-16-11/h6-7H,2-5,8,13H2,1H3.
What are the key properties of 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 271.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43382367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).