methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate

C15H12BrF2NO4S2 — CID 55353218

IUPACmethyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12BrF2NO4S2/c1-23-14(20)12-8-9(16)2-7-13(12)25(21,22)19-10-3-5-11(6-4-10)24-15(17)18/h2-8,15,19H,1H3
InChIKeyWJEQKKGURYZPCB-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.35
Rot. Bonds6

About methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate

methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate (PubChem CID 55353218) has the molecular formula C15H12BrF2NO4S2 and a molecular weight of 452.30 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
PubChem CID55353218
Molecular FormulaC15H12BrF2NO4S2
Molecular Weight452.30 g/mol
Exact Mass450.94
IUPAC Namemethyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12BrF2NO4S2/c1-23-14(20)12-8-9(16)2-7-13(12)25(21,22)19-10-3-5-11(6-4-10)24-15(17)18/h2-8,15,19H,1H3
InChIKeyWJEQKKGURYZPCB-UHFFFAOYSA-N
XLogP4.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
methyl 5-bromo-2-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfamoyl]benzoate
CID 25334935
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
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methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
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methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate
CID 7938713
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 47026087
methyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-methoxybenzoate
CID 25045124
N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
CID 30735593
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylbenzenesulfonamide
CID 1051878
N-[4-[(5-bromo-2-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965710

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate (CID 55353218) is methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate is COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
The InChIKey is WJEQKKGURYZPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO4S2/c1-23-14(20)12-8-9(16)2-7-13(12)25(21,22)19-10-3-5-11(6-4-10)24-15(17)18/h2-8,15,19H,1H3.
What are the key properties of methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate?
methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate has a molecular weight of 452.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 55353218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).