N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide

C12H18N2O4S — CID 43550625

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H18N2O4S/c1-2-3-6-19(15,16)14-10-8-12-11(7-9(10)13)17-4-5-18-12/h7-8,14H,2-6,13H2,1H3
InChIKeyMXHODOIMLKFVAG-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.58
Rot. Bonds5

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide (PubChem CID 43550625) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
PubChem CID43550625
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H18N2O4S/c1-2-3-6-19(15,16)14-10-8-12-11(7-9(10)13)17-4-5-18-12/h7-8,14H,2-6,13H2,1H3
InChIKeyMXHODOIMLKFVAG-UHFFFAOYSA-N
XLogP1.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.58
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-(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-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 43550435
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1-sulfonamide
CID 47371399
N-(2-amino-4-cyanophenyl)butane-1-sulfonamide
CID 78965267
N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]butane-1-sulfonamide
CID 113050339
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43382367
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide (CID 43550625) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide?
The InChIKey is MXHODOIMLKFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-3-6-19(15,16)14-10-8-12-11(7-9(10)13)17-4-5-18-12/h7-8,14H,2-6,13H2,1H3.
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide has a molecular weight of 286.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide is sourced from PubChem (CID 43550625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).