methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate

C18H19ClN2O6S — CID 55578270

IUPACmethyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C18H19ClN2O6S/c1-26-18(23)13-4-7-16(15(19)10-13)27-11-17(22)21-9-8-12-2-5-14(6-3-12)28(20,24)25/h2-7,10H,8-9,11H2,1H3,(H,21,22)(H2,20,24,25)
InChIKeyPWUMIBJFMIEMLA-UHFFFAOYSA-N
MW426.88 g/mol
LogP1.51
Rot. Bonds8

About methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate

methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate (PubChem CID 55578270) has the molecular formula C18H19ClN2O6S and a molecular weight of 426.88 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate
PubChem CID55578270
Molecular FormulaC18H19ClN2O6S
Molecular Weight426.88 g/mol
Exact Mass426.07
IUPAC Namemethyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C18H19ClN2O6S/c1-26-18(23)13-4-7-16(15(19)10-13)27-11-17(22)21-9-8-12-2-5-14(6-3-12)28(20,24)25/h2-7,10H,8-9,11H2,1H3,(H,21,22)(H2,20,24,25)
InChIKeyPWUMIBJFMIEMLA-UHFFFAOYSA-N
XLogP1.51
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2627423
2-(4-chloro-2-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2683015
N-butyl-2-(2-chloro-4-sulfamoylphenoxy)acetamide
CID 82922015
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286
3-chloro-4-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoic acid
CID 45418647
methyl 4-[2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]ethyl]benzoate
CID 55559807
2-(2-cyanophenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2714604
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100800412
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2,5-dimethoxybenzoate
CID 16556676
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 6-methylpyridine-3-carboxylate
CID 31172106
2-(3-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40613651

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate (CID 55578270) is methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate?
The InChIKey is PWUMIBJFMIEMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S/c1-26-18(23)13-4-7-16(15(19)10-13)27-11-17(22)21-9-8-12-2-5-14(6-3-12)28(20,24)25/h2-7,10H,8-9,11H2,1H3,(H,21,22)(H2,20,24,25).
What are the key properties of methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate?
methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate has a molecular weight of 426.88 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate is sourced from PubChem (CID 55578270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).