methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C21H17F4NO4S2 — CID 155271476

IUPACmethyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccc(F)s1
InChIInChI=1S/C21H17F4NO4S2/c1-3-12-4-5-13(20(27)30-2)10-18(12)32(28,29)26-16-11-14(21(23,24)25)6-7-15(16)17-8-9-19(22)31-17/h4-11,26H,3H2,1-2H3
InChIKeyWVGJMBSDKMRWEM-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.72
Rot. Bonds6

About methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155271476) has the molecular formula C21H17F4NO4S2 and a molecular weight of 487.50 g/mol. Its IUPAC name is methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155271476
Molecular FormulaC21H17F4NO4S2
Molecular Weight487.50 g/mol
Exact Mass487.05
IUPAC Namemethyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccc(F)s1
InChIInChI=1S/C21H17F4NO4S2/c1-3-12-4-5-13(20(27)30-2)10-18(12)32(28,29)26-16-11-14(21(23,24)25)6-7-15(16)17-8-9-19(22)31-17/h4-11,26H,3H2,1-2H3
InChIKeyWVGJMBSDKMRWEM-UHFFFAOYSA-N
XLogP5.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271636
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
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 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155271476) is methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccc(F)s1.
What is the InChIKey of methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is WVGJMBSDKMRWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO4S2/c1-3-12-4-5-13(20(27)30-2)10-18(12)32(28,29)26-16-11-14(21(23,24)25)6-7-15(16)17-8-9-19(22)31-17/h4-11,26H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 487.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).