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

C21H14BrF4NO4S — CID 155271636

IUPACmethyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccc(F)c2)c1
InChIInChI=1S/C21H14BrF4NO4S/c1-31-20(28)13-5-8-17(22)19(10-13)32(29,30)27-18-11-14(21(24,25)26)6-7-16(18)12-3-2-4-15(23)9-12/h2-11,27H,1H3
InChIKeyBSBUKVLBMOHHIB-UHFFFAOYSA-N
MW532.31 g/mol
LogP5.86
Rot. Bonds5

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

methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155271636) has the molecular formula C21H14BrF4NO4S and a molecular weight of 532.31 g/mol. Its IUPAC name is methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155271636
Molecular FormulaC21H14BrF4NO4S
Molecular Weight532.31 g/mol
Exact Mass530.98
IUPAC Namemethyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccc(F)c2)c1
InChIInChI=1S/C21H14BrF4NO4S/c1-31-20(28)13-5-8-17(22)19(10-13)32(29,30)27-18-11-14(21(24,25)26)6-7-16(18)12-3-2-4-15(23)9-12/h2-11,27H,1H3
InChIKeyBSBUKVLBMOHHIB-UHFFFAOYSA-N
XLogP5.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.31
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
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
methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271363
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155271636) is methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccc(F)c2)c1.
What is the InChIKey of methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is BSBUKVLBMOHHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF4NO4S/c1-31-20(28)13-5-8-17(22)19(10-13)32(29,30)27-18-11-14(21(24,25)26)6-7-16(18)12-3-2-4-15(23)9-12/h2-11,27H,1H3.
What are the key properties of methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 532.31 g/mol, XLogP of 5.86, 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-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).