N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H19NO5S — CID 107271149

IUPACN-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-10(15)3-2-6-14-20(16,17)11-4-5-12-13(9-11)19-8-7-18-12/h4-5,9-10,14-15H,2-3,6-8H2,1H3
InChIKeyLUORXCSVHLKWOP-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.90
Rot. Bonds6

About N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 107271149) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID107271149
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC NameN-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-10(15)3-2-6-14-20(16,17)11-4-5-12-13(9-11)19-8-7-18-12/h4-5,9-10,14-15H,2-3,6-8H2,1H3
InChIKeyLUORXCSVHLKWOP-UHFFFAOYSA-N
XLogP0.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
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-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 107271149) is N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LUORXCSVHLKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(15)3-2-6-14-20(16,17)11-4-5-12-13(9-11)19-8-7-18-12/h4-5,9-10,14-15H,2-3,6-8H2,1H3.
What are the key properties of N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 301.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 107271149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).