methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate

C22H19F3N2O4S — CID 22671955

IUPACmethyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19F3N2O4S/c1-31-21(28)16-9-7-15(8-10-16)14-26-20-13-17(22(23,24)25)11-12-19(20)27-32(29,30)18-5-3-2-4-6-18/h2-13,26-27H,14H2,1H3
InChIKeyIUBBELULEIEGIX-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.90
Rot. Bonds7

About methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate

methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate (PubChem CID 22671955) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
PubChem CID22671955
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Namemethyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19F3N2O4S/c1-31-21(28)16-9-7-15(8-10-16)14-26-20-13-17(22(23,24)25)11-12-19(20)27-32(29,30)18-5-3-2-4-6-18/h2-13,26-27H,14H2,1H3
InChIKeyIUBBELULEIEGIX-UHFFFAOYSA-N
XLogP4.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 26489724
methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
CID 25331588
N-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 141001992
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
N-[2-(benzenesulfonamido)phenyl]-4-(methoxymethyl)benzamide
CID 49202399
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 66918500
methyl 3-[(ethylsulfonylamino)methyl]-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 42170775

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate (CID 22671955) is methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate is COC(=O)c1ccc(CNc2cc(C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate?
The InChIKey is IUBBELULEIEGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-31-21(28)16-9-7-15(8-10-16)14-26-20-13-17(22(23,24)25)11-12-19(20)27-32(29,30)18-5-3-2-4-6-18/h2-13,26-27H,14H2,1H3.
What are the key properties of methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate?
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate has a molecular weight of 464.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate is sourced from PubChem (CID 22671955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).