4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

C16H12F6N2O4S — CID 45104339

IUPAC4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2O4S/c17-15(18,19)11-3-6-13(24-9-11)29(26,27)8-7-23-14(25)10-1-4-12(5-2-10)28-16(20,21)22/h1-6,9H,7-8H2,(H,23,25)
InChIKeyMIGGRYBADDWXIR-UHFFFAOYSA-N
MW442.34 g/mol
LogP3.20
Rot. Bonds6

About 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (PubChem CID 45104339) has the molecular formula C16H12F6N2O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
PubChem CID45104339
Molecular FormulaC16H12F6N2O4S
Molecular Weight442.34 g/mol
Exact Mass442.04
IUPAC Name4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F6N2O4S/c17-15(18,19)11-3-6-13(24-9-11)29(26,27)8-7-23-14(25)10-1-4-12(5-2-10)28-16(20,21)22/h1-6,9H,7-8H2,(H,23,25)
InChIKeyMIGGRYBADDWXIR-UHFFFAOYSA-N
XLogP3.20
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The IUPAC name of 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (CID 45104339) is 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The canonical SMILES for 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The InChIKey is MIGGRYBADDWXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O4S/c17-15(18,19)11-3-6-13(24-9-11)29(26,27)8-7-23-14(25)10-1-4-12(5-2-10)28-16(20,21)22/h1-6,9H,7-8H2,(H,23,25).
What are the key properties of 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide has a molecular weight of 442.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 45104339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).