methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate

C21H15Cl2F2NO5S — CID 146545947

IUPACmethyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C21H15Cl2F2NO5S/c1-30-20(27)11-31-21-15(23)7-13(22)8-19(21)32(28,29)26-18-9-14(16(24)10-17(18)25)12-5-3-2-4-6-12/h2-10,26H,11H2,1H3
InChIKeyZBPYNMBGLYSOIS-UHFFFAOYSA-N
MW502.32 g/mol
LogP5.29
Rot. Bonds7

About methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate

methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate (PubChem CID 146545947) has the molecular formula C21H15Cl2F2NO5S and a molecular weight of 502.32 g/mol. Its IUPAC name is methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate
PubChem CID146545947
Molecular FormulaC21H15Cl2F2NO5S
Molecular Weight502.32 g/mol
Exact Mass501.00
IUPAC Namemethyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F
InChIInChI=1S/C21H15Cl2F2NO5S/c1-30-20(27)11-31-21-15(23)7-13(22)8-19(21)32(28,29)26-18-9-14(16(24)10-17(18)25)12-5-3-2-4-6-12/h2-10,26H,11H2,1H3
InChIKeyZBPYNMBGLYSOIS-UHFFFAOYSA-N
XLogP5.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate (CID 146545947) is methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F.
What is the InChIKey of methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
The InChIKey is ZBPYNMBGLYSOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2NO5S/c1-30-20(27)11-31-21-15(23)7-13(22)8-19(21)32(28,29)26-18-9-14(16(24)10-17(18)25)12-5-3-2-4-6-12/h2-10,26H,11H2,1H3.
What are the key properties of methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate has a molecular weight of 502.32 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dichloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 146545947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).