N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H16FNO5S — CID 645702

IUPACN-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCOc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO5S/c17-12-1-3-13(4-2-12)21-8-7-18-24(19,20)14-5-6-15-16(11-14)23-10-9-22-15/h1-6,11,18H,7-10H2
InChIKeyWYXGDWYDRAIFTA-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.95
Rot. Bonds6

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

N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 645702) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID645702
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCOc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO5S/c17-12-1-3-13(4-2-12)21-8-7-18-24(19,20)14-5-6-15-16(11-14)23-10-9-22-15/h1-6,11,18H,7-10H2
InChIKeyWYXGDWYDRAIFTA-UHFFFAOYSA-N
XLogP1.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.95
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-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 645702) is N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCOc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WYXGDWYDRAIFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S/c17-12-1-3-13(4-2-12)21-8-7-18-24(19,20)14-5-6-15-16(11-14)23-10-9-22-15/h1-6,11,18H,7-10H2.
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 353.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 645702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).