[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C17H17ClN2O6S — CID 7994120

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O6S/c1-2-25-12-5-3-11(4-6-12)20-16(21)10-26-17(22)14-9-13(27(19,23)24)7-8-15(14)18/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyPULMRBXMTFEPHN-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.18
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7994120) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7994120
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O6S/c1-2-25-12-5-3-11(4-6-12)20-16(21)10-26-17(22)14-9-13(27(19,23)24)7-8-15(14)18/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyPULMRBXMTFEPHN-UHFFFAOYSA-N
XLogP2.18
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-ethoxybenzoate
CID 2563718
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993763
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 7994120) is [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is CCOc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is PULMRBXMTFEPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-2-25-12-5-3-11(4-6-12)20-16(21)10-26-17(22)14-9-13(27(19,23)24)7-8-15(14)18/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 412.85 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7994120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).