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

C23H20F3NO5S — CID 155271434

IUPACmethyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccc(C)c2)c1
InChIInChI=1S/C23H20F3NO5S/c1-14-5-4-6-15(11-14)18-9-8-17(23(24,25)26)13-19(18)27-33(29,30)21-12-16(22(28)32-3)7-10-20(21)31-2/h4-13,27H,1-3H3
InChIKeyQAYIIGWXTYVYBH-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.28
Rot. Bonds6

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

methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155271434) has the molecular formula C23H20F3NO5S and a molecular weight of 479.48 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155271434
Molecular FormulaC23H20F3NO5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Namemethyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccc(C)c2)c1
InChIInChI=1S/C23H20F3NO5S/c1-14-5-4-6-15(11-14)18-9-8-17(23(24,25)26)13-19(18)27-33(29,30)21-12-16(22(28)32-3)7-10-20(21)31-2/h4-13,27H,1-3H3
InChIKeyQAYIIGWXTYVYBH-UHFFFAOYSA-N
XLogP5.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271363
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155271434) is methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccc(C)c2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is QAYIIGWXTYVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5S/c1-14-5-4-6-15(11-14)18-9-8-17(23(24,25)26)13-19(18)27-33(29,30)21-12-16(22(28)32-3)7-10-20(21)31-2/h4-13,27H,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 479.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).