methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate

C14H9BrF3NO4S — CID 86957052

IUPACmethyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(F)cc1Br
InChIInChI=1S/C14H9BrF3NO4S/c1-23-14(20)8-5-13(11(18)6-9(8)15)24(21,22)19-12-3-2-7(16)4-10(12)17/h2-6,19H,1H3
InChIKeyMUVMOTWMOFPQKD-UHFFFAOYSA-N
MW424.19 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate

methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 86957052) has the molecular formula C14H9BrF3NO4S and a molecular weight of 424.19 g/mol. Its IUPAC name is methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate
PubChem CID86957052
Molecular FormulaC14H9BrF3NO4S
Molecular Weight424.19 g/mol
Exact Mass422.94
IUPAC Namemethyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(F)cc1Br
InChIInChI=1S/C14H9BrF3NO4S/c1-23-14(20)8-5-13(11(18)6-9(8)15)24(21,22)19-12-3-2-7(16)4-10(12)17/h2-6,19H,1H3
InChIKeyMUVMOTWMOFPQKD-UHFFFAOYSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073
methyl 2-[(2-bromo-4-fluorophenyl)sulfamoyl]benzoate
CID 3831628
N-(2,4-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 3312178
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
N-(4-bromo-2-fluorophenyl)-2,4-difluorobenzenesulfonamide
CID 8500760
N-(2-bromo-4-fluorophenyl)-2,4-difluorobenzenesulfonamide
CID 43328562
2-bromo-N-(4-bromo-2-fluorophenyl)-4-fluorobenzenesulfonamide
CID 47257455
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808235
4-chloro-N-(2,4-difluorophenyl)-2-fluorobenzenesulfonamide
CID 4968602
N-(2-bromo-5-fluorophenyl)-2,5-difluorobenzenesulfonamide
CID 103752869
N-(2,4-difluorophenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 2981983
5-bromo-N-(2,4-difluorophenyl)-2-ethoxybenzenesulfonamide
CID 2488065

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate (CID 86957052) is methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(F)cc1Br.
What is the InChIKey of methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is MUVMOTWMOFPQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO4S/c1-23-14(20)8-5-13(11(18)6-9(8)15)24(21,22)19-12-3-2-7(16)4-10(12)17/h2-6,19H,1H3.
What are the key properties of methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 424.19 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 86957052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).