N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H20N2O4S — CID 5176418

IUPACN-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O4S/c1-15(2)7-3-6-14-20(16,17)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyBXWPUOSKDZAZHT-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.69
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 5176418) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID5176418
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O4S/c1-15(2)7-3-6-14-20(16,17)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyBXWPUOSKDZAZHT-UHFFFAOYSA-N
XLogP0.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 112991633
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113053833
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 5176418) is N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BXWPUOSKDZAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-15(2)7-3-6-14-20(16,17)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,3,6-9H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 5176418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).