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

C23H23IN2O5S — CID 71738526

IUPACN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(I)cc1
InChIInChI=1S/C23H23IN2O5S/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
InChIKeyPQWAPTHBPDPKLY-UHFFFAOYSA-N
MW566.42 g/mol
LogP4.03
Rot. Bonds9

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

N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide (PubChem CID 71738526) has the molecular formula C23H23IN2O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide
PubChem CID71738526
Molecular FormulaC23H23IN2O5S
Molecular Weight566.42 g/mol
Exact Mass566.04
IUPAC NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(I)cc1
InChIInChI=1S/C23H23IN2O5S/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
InChIKeyPQWAPTHBPDPKLY-UHFFFAOYSA-N
XLogP4.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 71738733
4-chloro-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]benzenesulfonamide
CID 71738778
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-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
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
N-[3-[[3-(3-fluorophenoxy)propylamino]methyl]phenyl]naphthalene-2-sulfonamide
CID 71738589
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
CID 112844479
N-(3-chlorophenyl)-4-iodobenzenesulfonamide
CID 3419372

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide (CID 71738526) is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide is O=S(=O)(Nc1cccc(CNCCOc2cccc3c2OCCO3)c1)c1ccc(I)cc1.
What is the InChIKey of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide?
The InChIKey is PQWAPTHBPDPKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O5S/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-iodobenzenesulfonamide?
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethylamino]methyl]phenyl]-4-iodobenzenesulfonamide has a molecular weight of 566.42 g/mol, XLogP of 4.03, 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-iodobenzenesulfonamide is sourced from PubChem (CID 71738526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).