3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid

C21H27FN2O9S — CID 22157052

IUPAC3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid
SMILESCOc1ccc(S(N)(=O)=O)cc1CC(C)NCCOc1cc(F)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H25FN2O5S.C2H2O4/c1-13(10-14-11-16(28(21,23)24)5-7-17(14)25-2)22-8-9-27-19-12-15(20)4-6-18(19)26-3;3-1(4)2(5)6/h4-7,11-13,22H,8-10H2,1-3H3,(H2,21,23,24);(H,3,4)(H,5,6)
InChIKeyNAKKYTWTQDDDIK-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.25
Rot. Bonds10

About 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid

3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid (PubChem CID 22157052) has the molecular formula C21H27FN2O9S and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid.

Molecular Properties

Compound Name3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid
PubChem CID22157052
Molecular FormulaC21H27FN2O9S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid
SMILESCOc1ccc(S(N)(=O)=O)cc1CC(C)NCCOc1cc(F)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H25FN2O5S.C2H2O4/c1-13(10-14-11-16(28(21,23)24)5-7-17(14)25-2)22-8-9-27-19-12-15(20)4-6-18(19)26-3;3-1(4)2(5)6/h4-7,11-13,22H,8-10H2,1-3H3,(H2,21,23,24);(H,3,4)(H,5,6)
InChIKeyNAKKYTWTQDDDIK-UHFFFAOYSA-N
XLogP1.25
TPSA174.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
CID 15034474
5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
CID 13178889
3-(2-aminopropyl)-4-methoxybenzenesulfonamide
CID 67643235
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
2-methylpropyl 2-(2-methoxy-5-sulfamoylphenyl)acetate
CID 65381863
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
1-(5-fluoro-2-methoxyphenyl)-N-methylpropan-2-amine
CID 84733466
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid?
The IUPAC name of 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid (CID 22157052) is 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid.
What is the SMILES notation for 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid?
The canonical SMILES for 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid is COc1ccc(S(N)(=O)=O)cc1CC(C)NCCOc1cc(F)ccc1OC.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid?
The InChIKey is NAKKYTWTQDDDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S.C2H2O4/c1-13(10-14-11-16(28(21,23)24)5-7-17(14)25-2)22-8-9-27-19-12-15(20)4-6-18(19)26-3;3-1(4)2(5)6/h4-7,11-13,22H,8-10H2,1-3H3,(H2,21,23,24);(H,3,4)(H,5,6).
What are the key properties of 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid?
3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid has a molecular weight of 502.52 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid is sourced from PubChem (CID 22157052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).