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

C9H13N3O4S — CID 114804542

IUPAC6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCNS(=O)(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C9H13N3O4S/c1-11-17(13,14)12-7-5-9-8(4-6(7)10)15-2-3-16-9/h4-5,11-12H,2-3,10H2,1H3
InChIKeyTXRKVLTXSBXCRT-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.08
Rot. Bonds3

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

6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 114804542) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID114804542
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCNS(=O)(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C9H13N3O4S/c1-11-17(13,14)12-7-5-9-8(4-6(7)10)15-2-3-16-9/h4-5,11-12H,2-3,10H2,1H3
InChIKeyTXRKVLTXSBXCRT-UHFFFAOYSA-N
XLogP-0.08
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethanesulfonamide
CID 55010119
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
CID 63858004
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrazole-3-sulfonamide
CID 104709410
N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 43550435
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413868
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentanesulfonamide
CID 105360587
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide
CID 60915947
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-bromothiophene-2-sulfonamide
CID 61457929

Frequently Asked Questions

What is the IUPAC name of 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 114804542) is 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is CNS(=O)(=O)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is TXRKVLTXSBXCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-11-17(13,14)12-7-5-9-8(4-6(7)10)15-2-3-16-9/h4-5,11-12H,2-3,10H2,1H3.
What are the key properties of 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 259.29 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 114804542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).