2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide

C15H12F6N2O3S — CID 23521659

IUPAC2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2
InChIKeyWOJSDTUHUDWEKT-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.88
Rot. Bonds6

About 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide

2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide (PubChem CID 23521659) has the molecular formula C15H12F6N2O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide
PubChem CID23521659
Molecular FormulaC15H12F6N2O3S
Molecular Weight414.33 g/mol
Exact Mass414.05
IUPAC Name2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2
InChIKeyWOJSDTUHUDWEKT-UHFFFAOYSA-N
XLogP3.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide (CID 23521659) is 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide?
The InChIKey is WOJSDTUHUDWEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2.
What are the key properties of 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide has a molecular weight of 414.33 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 23521659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).