[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C17H17ClN2O5S — CID 7993763

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C17H17ClN2O5S/c1-2-11-4-3-5-12(8-11)20-16(21)10-25-17(22)14-9-13(26(19,23)24)6-7-15(14)18/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyZNYNQYIGJQCYSG-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.35
Rot. Bonds6

About [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993763) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993763
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C17H17ClN2O5S/c1-2-11-4-3-5-12(8-11)20-16(21)10-25-17(22)14-9-13(26(19,23)24)6-7-15(14)18/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyZNYNQYIGJQCYSG-UHFFFAOYSA-N
XLogP2.35
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[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-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-fluorobenzoate
CID 8620088
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 7993763) is [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is CCc1cccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is ZNYNQYIGJQCYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-2-11-4-3-5-12(8-11)20-16(21)10-25-17(22)14-9-13(26(19,23)24)6-7-15(14)18/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 396.85 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).