[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C22H19ClN2O5S — CID 55317751

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H19ClN2O5S/c23-18-11-10-17(13-20(18)31(24,28)29)22(27)30-14-21(26)25-19-9-5-4-8-16(19)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26)(H2,24,28,29)
InChIKeyNHYCGHNVZCUUCW-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.37
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 55317751) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID55317751
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H19ClN2O5S/c23-18-11-10-17(13-20(18)31(24,28)29)22(27)30-14-21(26)25-19-9-5-4-8-16(19)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26)(H2,24,28,29)
InChIKeyNHYCGHNVZCUUCW-UHFFFAOYSA-N
XLogP3.37
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2116021
[2-(2-acetylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 30104288
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16598073
[2-(2-benzylanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33068963

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 55317751) is [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)ccc1Cl.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is NHYCGHNVZCUUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c23-18-11-10-17(13-20(18)31(24,28)29)22(27)30-14-21(26)25-19-9-5-4-8-16(19)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26)(H2,24,28,29).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 458.92 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 55317751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).