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

C17H15BrF3NO4S — CID 155271841

IUPACmethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C17H15BrF3NO4S/c1-3-10-4-5-11(16(23)26-2)8-15(10)27(24,25)22-14-9-12(17(19,20)21)6-7-13(14)18/h4-9,22H,3H2,1-2H3
InChIKeyCBCOQKLNVDUFBR-UHFFFAOYSA-N
MW466.28 g/mol
LogP4.62
Rot. Bonds5

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

methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate (PubChem CID 155271841) has the molecular formula C17H15BrF3NO4S and a molecular weight of 466.28 g/mol. Its IUPAC name is methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
PubChem CID155271841
Molecular FormulaC17H15BrF3NO4S
Molecular Weight466.28 g/mol
Exact Mass464.99
IUPAC Namemethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C17H15BrF3NO4S/c1-3-10-4-5-11(16(23)26-2)8-15(10)27(24,25)22-14-9-12(17(19,20)21)6-7-13(14)18/h4-9,22H,3H2,1-2H3
InChIKeyCBCOQKLNVDUFBR-UHFFFAOYSA-N
XLogP4.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271636
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
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
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3800442
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate?
The IUPAC name of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate (CID 155271841) is methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate.
What is the SMILES notation for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate?
The canonical SMILES for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate?
The InChIKey is CBCOQKLNVDUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3NO4S/c1-3-10-4-5-11(16(23)26-2)8-15(10)27(24,25)22-14-9-12(17(19,20)21)6-7-13(14)18/h4-9,22H,3H2,1-2H3.
What are the key properties of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate?
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate has a molecular weight of 466.28 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate is sourced from PubChem (CID 155271841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).