6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C11H16N2O4S — CID 54934736

IUPAC6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCS(=O)(=O)CCNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C11H16N2O4S/c1-18(14,15)5-2-13-9-7-11-10(6-8(9)12)16-3-4-17-11/h6-7,13H,2-5,12H2,1H3
InChIKeyLBEZFRAISDDWLF-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.50
Rot. Bonds4

About 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 54934736) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID54934736
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCS(=O)(=O)CCNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C11H16N2O4S/c1-18(14,15)5-2-13-9-7-11-10(6-8(9)12)16-3-4-17-11/h6-7,13H,2-5,12H2,1H3
InChIKeyLBEZFRAISDDWLF-UHFFFAOYSA-N
XLogP0.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethanesulfonamide
CID 55010119
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255
6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904330
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
CID 63858004
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 80681156
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
CID 79378774
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54982377
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 54934736) is 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is CS(=O)(=O)CCNc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is LBEZFRAISDDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-18(14,15)5-2-13-9-7-11-10(6-8(9)12)16-3-4-17-11/h6-7,13H,2-5,12H2,1H3.
What are the key properties of 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 272.33 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 54934736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).