disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate

C20H22N2Na2O9S2 — CID 23514905

IUPACdisodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate
SMILESC=C(NCC)Oc1ccc(-c2ccc(OCC(=O)NCC)c(S(=O)(=O)[O-])c2)cc1SOO[O-].[Na+].[Na+]
InChIInChI=1S/C20H24N2O9S2.2Na/c1-4-21-13(3)29-16-8-6-14(10-18(16)32-31-30-24)15-7-9-17(19(11-15)33(25,26)27)28-12-20(23)22-5-2;;/h6-11,21,24H,3-5,12H2,1-2H3,(H,22,23)(H,25,26,27);;/q;2*+1/p-2
InChIKeyFAJOJVGIIBODKT-UHFFFAOYSA-L
MW544.52 g/mol
LogP-4.53
Rot. Bonds13

About disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate

disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate (PubChem CID 23514905) has the molecular formula C20H22N2Na2O9S2 and a molecular weight of 544.52 g/mol. Its IUPAC name is disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate
PubChem CID23514905
Molecular FormulaC20H22N2Na2O9S2
Molecular Weight544.52 g/mol
Exact Mass544.06
IUPAC Namedisodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate
SMILESC=C(NCC)Oc1ccc(-c2ccc(OCC(=O)NCC)c(S(=O)(=O)[O-])c2)cc1SOO[O-].[Na+].[Na+]
InChIInChI=1S/C20H24N2O9S2.2Na/c1-4-21-13(3)29-16-8-6-14(10-18(16)32-31-30-24)15-7-9-17(19(11-15)33(25,26)27)28-12-20(23)22-5-2;;/h6-11,21,24H,3-5,12H2,1-2H3,(H,22,23)(H,25,26,27);;/q;2*+1/p-2
InChIKeyFAJOJVGIIBODKT-UHFFFAOYSA-L
XLogP-4.53
TPSA158.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 5-4.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

5-[4-[2-(ethylamino)-2-oxoethoxy]-3-(trioxidanylsulfanyl)phenyl]-2-(2-iminobutoxy)benzenesulfonic acid
CID 59121518
2-(4-bromo-2-sulfamoylphenoxy)-N-ethylacetamide
CID 82914401
trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
CID 21133512
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
N-ethyl-2-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]acetamide
CID 104890441
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
2-(2,3-difluoro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82914724
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 27161142

Frequently Asked Questions

What is the IUPAC name of disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate?
The IUPAC name of disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate (CID 23514905) is disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate.
What is the SMILES notation for disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate?
The canonical SMILES for disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate is C=C(NCC)Oc1ccc(-c2ccc(OCC(=O)NCC)c(S(=O)(=O)[O-])c2)cc1SOO[O-].[Na+].[Na+].
What is the InChIKey of disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate?
The InChIKey is FAJOJVGIIBODKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H24N2O9S2.2Na/c1-4-21-13(3)29-16-8-6-14(10-18(16)32-31-30-24)15-7-9-17(19(11-15)33(25,26)27)28-12-20(23)22-5-2;;/h6-11,21,24H,3-5,12H2,1-2H3,(H,22,23)(H,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate?
disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate has a molecular weight of 544.52 g/mol, XLogP of -4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate is sourced from PubChem (CID 23514905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).