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

C22H19F3N2O4S — CID 155272129

IUPACmethyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccccn1
InChIInChI=1S/C22H19F3N2O4S/c1-3-14-7-8-15(21(28)31-2)12-20(14)32(29,30)27-19-13-16(22(23,24)25)9-10-17(19)18-6-4-5-11-26-18/h4-13,27H,3H2,1-2H3
InChIKeyBTLFUOPCYKZTKG-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.92
Rot. Bonds6

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

methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155272129) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155272129
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Namemethyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccccn1
InChIInChI=1S/C22H19F3N2O4S/c1-3-14-7-8-15(21(28)31-2)12-20(14)32(29,30)27-19-13-16(22(23,24)25)9-10-17(19)18-6-4-5-11-26-18/h4-13,27H,3H2,1-2H3
InChIKeyBTLFUOPCYKZTKG-UHFFFAOYSA-N
XLogP4.92
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155272129) is methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccccn1.
What is the InChIKey of methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is BTLFUOPCYKZTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-3-14-7-8-15(21(28)31-2)12-20(14)32(29,30)27-19-13-16(22(23,24)25)9-10-17(19)18-6-4-5-11-26-18/h4-13,27H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 464.47 g/mol, XLogP of 4.92, 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-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155272129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).