N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H24F2N2O6S2 — CID 25243783

IUPACN-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24F2N2O6S2/c21-16-6-5-7-17(22)20(16)32(27,28)24-11-4-2-1-3-10-23-31(25,26)15-8-9-18-19(14-15)30-13-12-29-18/h5-9,14,23-24H,1-4,10-13H2
InChIKeyWBDKGYJGOVJXCO-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.55
Rot. Bonds11

About N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 25243783) has the molecular formula C20H24F2N2O6S2 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID25243783
Molecular FormulaC20H24F2N2O6S2
Molecular Weight490.55 g/mol
Exact Mass490.10
IUPAC NameN-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24F2N2O6S2/c21-16-6-5-7-17(22)20(16)32(27,28)24-11-4-2-1-3-10-23-31(25,26)15-8-9-18-19(14-15)30-13-12-29-18/h5-9,14,23-24H,1-4,10-13H2
InChIKeyWBDKGYJGOVJXCO-UHFFFAOYSA-N
XLogP2.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 25243783) is N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WBDKGYJGOVJXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O6S2/c21-16-6-5-7-17(22)20(16)32(27,28)24-11-4-2-1-3-10-23-31(25,26)15-8-9-18-19(14-15)30-13-12-29-18/h5-9,14,23-24H,1-4,10-13H2.
What are the key properties of N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 490.55 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 25243783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).