ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate

C23H20ClFN2O6S — CID 87471816

IUPACethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(F)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C23H20ClFN2O6S/c1-2-32-22(28)15-26-23(29)16-8-11-19(12-9-16)34(30,31)27(18-6-4-3-5-7-18)33-21-13-10-17(25)14-20(21)24/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyASPQBXJSFHNUQH-UHFFFAOYSA-N
MW506.94 g/mol
LogP3.96
Rot. Bonds9

About ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate

ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate (PubChem CID 87471816) has the molecular formula C23H20ClFN2O6S and a molecular weight of 506.94 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
PubChem CID87471816
Molecular FormulaC23H20ClFN2O6S
Molecular Weight506.94 g/mol
Exact Mass506.07
IUPAC Nameethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(F)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C23H20ClFN2O6S/c1-2-32-22(28)15-26-23(29)16-8-11-19(12-9-16)34(30,31)27(18-6-4-3-5-7-18)33-21-13-10-17(25)14-20(21)24/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyASPQBXJSFHNUQH-UHFFFAOYSA-N
XLogP3.96
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
CID 87471293
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
CID 87472007
N-[2-[ethyl(methylamino)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide;hydrochloride
CID 87471937
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
N-[2-[ethyl(pyrrolidin-1-yl)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87473295
tert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173087617
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl 2-[[4-(ethylsulfamoyl)benzoyl]amino]acetate
CID 60812284
[2-(3-fluoroanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55303991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate (CID 87471816) is ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(F)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate?
The InChIKey is ASPQBXJSFHNUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O6S/c1-2-32-22(28)15-26-23(29)16-8-11-19(12-9-16)34(30,31)27(18-6-4-3-5-7-18)33-21-13-10-17(25)14-20(21)24/h3-14H,2,15H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate?
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate has a molecular weight of 506.94 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate is sourced from PubChem (CID 87471816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).