N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide

C23H23FN2O5S — CID 71738733

IUPACN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O5S/c24-18-7-9-20(10-8-18)32(27,28)26-19-4-1-3-17(15-19)16-25-11-12-29-21-5-2-6-22-23(21)31-14-13-30-22/h1-10,15,25-26H,11-14,16H2
InChIKeyFKANYRVSQBAESI-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.57
Rot. Bonds9

About N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 71738733) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID71738733
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O5S/c24-18-7-9-20(10-8-18)32(27,28)26-19-4-1-3-17(15-19)16-25-11-12-29-21-5-2-6-22-23(21)31-14-13-30-22/h1-10,15,25-26H,11-14,16H2
InChIKeyFKANYRVSQBAESI-UHFFFAOYSA-N
XLogP3.57
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.57
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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Related Compounds

4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide
CID 71738778
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide
CID 71738526
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
N-[3-[[3-(3-fluorophenoxy)propylamino]methyl]phenyl]naphthalene-2-sulfonamide
CID 71738589
N-[3-[[2-(1H-indol-4-yloxy)ethylamino]methyl]phenyl]-3-methylbenzenesulfonamide
CID 71737933
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
N-[3-[[2-(3-methoxyphenoxy)ethylamino]methyl]phenyl]naphthalene-2-sulfonamide
CID 71738661
N-[3-(2-aminoethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 28755040
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
4-chloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
CID 71151710
N-[3-(ethylaminomethyl)phenyl]-4-methylbenzenesulfonamide
CID 43606244

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide (CID 71738733) is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is FKANYRVSQBAESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c24-18-7-9-20(10-8-18)32(27,28)26-19-4-1-3-17(15-19)16-25-11-12-29-21-5-2-6-22-23(21)31-14-13-30-22/h1-10,15,25-26H,11-14,16H2.
What are the key properties of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 458.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 71738733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).