methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate

C20H15F3N2O4S — CID 146601329

IUPACmethyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H15F3N2O4S/c1-29-19(26)15-11-10-14(13-6-3-2-4-7-13)12-16(15)25-30(27,28)18-9-5-8-17(24-18)20(21,22)23/h2-12,25H,1H3
InChIKeyPDYIMCAZSJNLJW-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.35
Rot. Bonds5

About methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate

methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate (PubChem CID 146601329) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate
PubChem CID146601329
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Namemethyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H15F3N2O4S/c1-29-19(26)15-11-10-14(13-6-3-2-4-7-13)12-16(15)25-30(27,28)18-9-5-8-17(24-18)20(21,22)23/h2-12,25H,1H3
InChIKeyPDYIMCAZSJNLJW-UHFFFAOYSA-N
XLogP4.35
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate (CID 146601329) is methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate is COC(=O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate?
The InChIKey is PDYIMCAZSJNLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c1-29-19(26)15-11-10-14(13-6-3-2-4-7-13)12-16(15)25-30(27,28)18-9-5-8-17(24-18)20(21,22)23/h2-12,25H,1H3.
What are the key properties of methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate?
methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate has a molecular weight of 436.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonylamino]benzoate is sourced from PubChem (CID 146601329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).