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

C12H17NO5S — CID 2890764

IUPACN-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO5S/c1-16-6-2-5-13-19(14,15)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9,13H,2,5-8H2,1H3
InChIKeyISFZYXLYASVMBQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.77
Rot. Bonds6

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

N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2890764) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2890764
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC NameN-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO5S/c1-16-6-2-5-13-19(14,15)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9,13H,2,5-8H2,1H3
InChIKeyISFZYXLYASVMBQ-UHFFFAOYSA-N
XLogP0.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.77
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-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2890764) is N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ISFZYXLYASVMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-16-6-2-5-13-19(14,15)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2890764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).