[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C17H16ClFN2O6S — CID 55312769

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)ccc1OC
InChIInChI=1S/C17H16ClFN2O6S/c1-20-28(24,25)15-7-10(3-6-14(15)26-2)17(23)27-9-16(22)21-13-8-11(18)4-5-12(13)19/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyXOPDKWAISAMRIG-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.19
Rot. Bonds7

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 55312769) has the molecular formula C17H16ClFN2O6S and a molecular weight of 430.84 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID55312769
Molecular FormulaC17H16ClFN2O6S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)ccc1OC
InChIInChI=1S/C17H16ClFN2O6S/c1-20-28(24,25)15-7-10(3-6-14(15)26-2)17(23)27-9-16(22)21-13-8-11(18)4-5-12(13)19/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyXOPDKWAISAMRIG-UHFFFAOYSA-N
XLogP2.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903222
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974148
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
4-methoxy-3-(methylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 28557684
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55404196
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859587
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 55312769) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)ccc1OC.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is XOPDKWAISAMRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O6S/c1-20-28(24,25)15-7-10(3-6-14(15)26-2)17(23)27-9-16(22)21-13-8-11(18)4-5-12(13)19/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 430.84 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55312769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).