[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C22H19ClN2O6S — CID 27908389

IUPAC[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(O)cc1
InChIInChI=1S/C22H19ClN2O6S/c23-19-11-6-16(12-20(19)32(29,30)24-13-15-4-2-1-3-5-15)22(28)31-14-21(27)25-17-7-9-18(26)10-8-17/h1-12,24,26H,13-14H2,(H,25,27)
InChIKeyFMDQZWXJUOFQNB-UHFFFAOYSA-N
MW474.92 g/mol
LogP3.32
Rot. Bonds8

About [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 27908389) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID27908389
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(O)cc1
InChIInChI=1S/C22H19ClN2O6S/c23-19-11-6-16(12-20(19)32(29,30)24-13-15-4-2-1-3-5-15)22(28)31-14-21(27)25-17-7-9-18(26)10-8-17/h1-12,24,26H,13-14H2,(H,25,27)
InChIKeyFMDQZWXJUOFQNB-UHFFFAOYSA-N
XLogP3.32
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 4839089
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599580
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 4655574
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 42967337
3-(benzylsulfamoyl)-4-chloro-N-(4-methoxyphenyl)benzamide
CID 24536240
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 27908389) is [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(O)cc1.
What is the InChIKey of [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is FMDQZWXJUOFQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c23-19-11-6-16(12-20(19)32(29,30)24-13-15-4-2-1-3-5-15)22(28)31-14-21(27)25-17-7-9-18(26)10-8-17/h1-12,24,26H,13-14H2,(H,25,27).
What are the key properties of [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 474.92 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 27908389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).