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

C21H16Cl2FNO5S — CID 146600968

IUPACmethyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C21H16Cl2FNO5S/c1-29-20(26)12-30-21-16(23)10-15(22)11-19(21)31(27,28)25-18-9-14(7-8-17(18)24)13-5-3-2-4-6-13/h2-11,25H,12H2,1H3
InChIKeyJBOKBDZJDFVQED-UHFFFAOYSA-N
MW484.33 g/mol
LogP5.15
Rot. Bonds7

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

methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate (PubChem CID 146600968) has the molecular formula C21H16Cl2FNO5S and a molecular weight of 484.33 g/mol. Its IUPAC name is methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate
PubChem CID146600968
Molecular FormulaC21H16Cl2FNO5S
Molecular Weight484.33 g/mol
Exact Mass483.01
IUPAC Namemethyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C21H16Cl2FNO5S/c1-29-20(26)12-30-21-16(23)10-15(22)11-19(21)31(27,28)25-18-9-14(7-8-17(18)24)13-5-3-2-4-6-13/h2-11,25H,12H2,1H3
InChIKeyJBOKBDZJDFVQED-UHFFFAOYSA-N
XLogP5.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 55.15
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-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate (CID 146600968) is methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F.
What is the InChIKey of methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
The InChIKey is JBOKBDZJDFVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO5S/c1-29-20(26)12-30-21-16(23)10-15(22)11-19(21)31(27,28)25-18-9-14(7-8-17(18)24)13-5-3-2-4-6-13/h2-11,25H,12H2,1H3.
What are the key properties of methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate?
methyl 2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate has a molecular weight of 484.33 g/mol, XLogP of 5.15, 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-fluoro-5-phenylphenyl)sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 146600968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).