methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate

C16H14F3NO5S — CID 3792376

IUPACmethyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S/c1-20(12-9-7-11(8-10-12)15(21)24-2)26(22,23)14-6-4-3-5-13(14)25-16(17,18)19/h3-10H,1-2H3
InChIKeyFZOZKULFWSLABD-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate

methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate (PubChem CID 3792376) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
PubChem CID3792376
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Namemethyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO5S/c1-20(12-9-7-11(8-10-12)15(21)24-2)26(22,23)14-6-4-3-5-13(14)25-16(17,18)19/h3-10H,1-2H3
InChIKeyFZOZKULFWSLABD-UHFFFAOYSA-N
XLogP3.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate (CID 3792376) is methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate?
The InChIKey is FZOZKULFWSLABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-20(12-9-7-11(8-10-12)15(21)24-2)26(22,23)14-6-4-3-5-13(14)25-16(17,18)19/h3-10H,1-2H3.
What are the key properties of methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate?
methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate has a molecular weight of 389.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 3792376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).