methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C21H15BrF3NO4S — CID 166018828

IUPACmethyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2ccccc2)c1
InChIInChI=1S/C21H15BrF3NO4S/c1-30-20(27)14-7-10-17(22)19(11-14)31(28,29)26-18-12-15(21(23,24)25)8-9-16(18)13-5-3-2-4-6-13/h2-12,26H,1H3
InChIKeyVFEMZHKVRHAZMM-UHFFFAOYSA-N
MW514.32 g/mol
LogP5.72
Rot. Bonds5

About methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 166018828) has the molecular formula C21H15BrF3NO4S and a molecular weight of 514.32 g/mol. Its IUPAC name is methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID166018828
Molecular FormulaC21H15BrF3NO4S
Molecular Weight514.32 g/mol
Exact Mass512.99
IUPAC Namemethyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2ccccc2)c1
InChIInChI=1S/C21H15BrF3NO4S/c1-30-20(27)14-7-10-17(22)19(11-14)31(28,29)26-18-12-15(21(23,24)25)8-9-16(18)13-5-3-2-4-6-13/h2-12,26H,1H3
InChIKeyVFEMZHKVRHAZMM-UHFFFAOYSA-N
XLogP5.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271636
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 166018828) is methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2ccccc2)c1.
What is the InChIKey of methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is VFEMZHKVRHAZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3NO4S/c1-30-20(27)14-7-10-17(22)19(11-14)31(28,29)26-18-12-15(21(23,24)25)8-9-16(18)13-5-3-2-4-6-13/h2-12,26H,1H3.
What are the key properties of methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 514.32 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 166018828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).