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

C23H23ClN2O5S — CID 71738778

IUPAC4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/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
InChIKeyZEMFPDUFYXZDNE-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.08
Rot. Bonds9

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

4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide (PubChem CID 71738778) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide
PubChem CID71738778
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/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
InChIKeyZEMFPDUFYXZDNE-UHFFFAOYSA-N
XLogP4.08
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.08
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

N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 71738733
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
4-chloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
CID 71151710
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
CID 112844479
N-[3-[[2-(1H-indol-4-yloxy)ethylamino]methyl]phenyl]-3-methylbenzenesulfonamide
CID 71737933
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-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
N-[3-(ethylaminomethyl)phenyl]-4-methylbenzenesulfonamide
CID 43606244
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide (CID 71738778) is 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide?
The InChIKey is ZEMFPDUFYXZDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/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 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide?
4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide has a molecular weight of 474.97 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71738778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).