2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride

C21H30ClFN2O5S — CID 22157065

IUPAC2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(F)cc1OCCNC(C)Cc1ccc(OCC)c(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C21H29FN2O5S.ClH/c1-4-27-18-9-7-17(22)14-20(18)29-11-10-24-15(3)12-16-6-8-19(28-5-2)21(13-16)30(23,25)26;/h6-9,13-15,24H,4-5,10-12H2,1-3H3,(H2,23,25,26);1H
InChIKeyBIWFNSMZOMKVCZ-UHFFFAOYSA-N
MW477.00 g/mol
LogP3.29
Rot. Bonds12

About 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride

2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride (PubChem CID 22157065) has the molecular formula C21H30ClFN2O5S and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
PubChem CID22157065
Molecular FormulaC21H30ClFN2O5S
Molecular Weight477.00 g/mol
Exact Mass476.15
IUPAC Name2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(F)cc1OCCNC(C)Cc1ccc(OCC)c(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C21H29FN2O5S.ClH/c1-4-27-18-9-7-17(22)14-20(18)29-11-10-24-15(3)12-16-6-8-19(28-5-2)21(13-16)30(23,25)26;/h6-9,13-15,24H,4-5,10-12H2,1-3H3,(H2,23,25,26);1H
InChIKeyBIWFNSMZOMKVCZ-UHFFFAOYSA-N
XLogP3.29
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 53.29
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

5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
CID 15034474
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 10033031

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride (CID 22157065) is 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride is CCOc1ccc(F)cc1OCCNC(C)Cc1ccc(OCC)c(S(N)(=O)=O)c1.Cl.
What is the InChIKey of 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride?
The InChIKey is BIWFNSMZOMKVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O5S.ClH/c1-4-27-18-9-7-17(22)14-20(18)29-11-10-24-15(3)12-16-6-8-19(28-5-2)21(13-16)30(23,25)26;/h6-9,13-15,24H,4-5,10-12H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride?
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 22157065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).