5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid

C20H24N2O9S2 — CID 59121518

IUPAC5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid
SMILES[H]/N=C(\CC)COc1ccc(-c2ccc(OCC(=O)NCC)c(SOOO)c2)cc1S(=O)(=O)O
InChIInChI=1S/C20H24N2O9S2/c1-3-15(21)11-28-17-8-6-14(10-19(17)33(25,26)27)13-5-7-16(18(9-13)32-31-30-24)29-12-20(23)22-4-2/h5-10,21,24H,3-4,11-12H2,1-2H3,(H,22,23)(H,25,26,27)/b21-15+
InChIKeyXFLCZFBALFWNNM-RCCKNPSSSA-N
MW500.55 g/mol
LogP3.35
Rot. Bonds13

About 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid

5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid (PubChem CID 59121518) has the molecular formula C20H24N2O9S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid
PubChem CID59121518
Molecular FormulaC20H24N2O9S2
Molecular Weight500.55 g/mol
Exact Mass500.09
IUPAC Name5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid
SMILES[H]/N=C(\CC)COc1ccc(-c2ccc(OCC(=O)NCC)c(SOOO)c2)cc1S(=O)(=O)O
InChIInChI=1S/C20H24N2O9S2/c1-3-15(21)11-28-17-8-6-14(10-19(17)33(25,26)27)13-5-7-16(18(9-13)32-31-30-24)29-12-20(23)22-4-2/h5-10,21,24H,3-4,11-12H2,1-2H3,(H,22,23)(H,25,26,27)/b21-15+
InChIKeyXFLCZFBALFWNNM-RCCKNPSSSA-N
XLogP3.35
TPSA164.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate
CID 23514905
2-(4-bromo-2-sulfamoylphenoxy)-N-ethylacetamide
CID 82914401
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
2-(2,3-difluoro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82914724
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286
8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid
CID 58612874
2-(2-aminophenoxy)-N-ethylacetamide
CID 16776803
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936
2-(2-amino-4-bromophenoxy)-N-ethylacetamide
CID 65430348
2-(4-aminonaphthalen-1-yl)oxy-N-ethylacetamide
CID 63690637
2-(2,5-dichloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82913877

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid?
The IUPAC name of 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid (CID 59121518) is 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid.
What is the SMILES notation for 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid?
The canonical SMILES for 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid is [H]/N=C(\CC)COc1ccc(-c2ccc(OCC(=O)NCC)c(SOOO)c2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid?
The InChIKey is XFLCZFBALFWNNM-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H24N2O9S2/c1-3-15(21)11-28-17-8-6-14(10-19(17)33(25,26)27)13-5-7-16(18(9-13)32-31-30-24)29-12-20(23)22-4-2/h5-10,21,24H,3-4,11-12H2,1-2H3,(H,22,23)(H,25,26,27)/b21-15+.
What are the key properties of 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid?
5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid has a molecular weight of 500.55 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid is sourced from PubChem (CID 59121518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).