5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid

C24H33FN2O9S — CID 22157080

IUPAC5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
SMILESCCOc1ccc(F)cc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)N(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H31FN2O5S.C2H2O4/c1-6-29-19-10-8-18(23)15-21(19)30-12-11-24-16(2)13-17-7-9-20(28-5)22(14-17)31(26,27)25(3)4;3-1(4)2(5)6/h7-10,14-16,24H,6,11-13H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyBYCABDKKTYUQTK-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.24
Rot. Bonds12

About 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid

5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid (PubChem CID 22157080) has the molecular formula C24H33FN2O9S and a molecular weight of 544.60 g/mol. Its IUPAC name is 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid.

Molecular Properties

Compound Name5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
PubChem CID22157080
Molecular FormulaC24H33FN2O9S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
SMILESCCOc1ccc(F)cc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)N(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H31FN2O5S.C2H2O4/c1-6-29-19-10-8-18(23)15-21(19)30-12-11-24-16(2)13-17-7-9-20(28-5)22(14-17)31(26,27)25(3)4;3-1(4)2(5)6/h7-10,14-16,24H,6,11-13H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyBYCABDKKTYUQTK-UHFFFAOYSA-N
XLogP2.24
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.24
H-Bond Donors ≤ 53
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-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
CID 15034474
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid
CID 22157052
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
CID 13178889
5-[2-[2-(3-ethoxy-3-fluorocyclohexa-1,5-dien-1-yl)oxyethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 139753052
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid?
The IUPAC name of 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid (CID 22157080) is 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid.
What is the SMILES notation for 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid?
The canonical SMILES for 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid is CCOc1ccc(F)cc1OCCNC(C)Cc1ccc(OC)c(S(=O)(=O)N(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid?
The InChIKey is BYCABDKKTYUQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O5S.C2H2O4/c1-6-29-19-10-8-18(23)15-21(19)30-12-11-24-16(2)13-17-7-9-20(28-5)22(14-17)31(26,27)25(3)4;3-1(4)2(5)6/h7-10,14-16,24H,6,11-13H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid?
5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid has a molecular weight of 544.60 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid is sourced from PubChem (CID 22157080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).