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

C13H19NO5S — CID 650843

IUPACN-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-2-17-7-3-6-14-20(15,16)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyWLLGRFPWKWGWMF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.16
Rot. Bonds7

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

N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 650843) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID650843
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC NameN-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-2-17-7-3-6-14-20(15,16)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyWLLGRFPWKWGWMF-UHFFFAOYSA-N
XLogP1.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 650843) is N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WLLGRFPWKWGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-17-7-3-6-14-20(15,16)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,2-3,6-9H2,1H3.
What are the key properties of N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 301.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 650843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).