N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide

C21H17F3N2O4S — CID 56929627

IUPACN-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide
SMILESO=C(NCCc1cccnc1)c1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)30-17-4-1-5-19(13-17)31(28,29)18-8-6-16(7-9-18)20(27)26-12-10-15-3-2-11-25-14-15/h1-9,11,13-14H,10,12H2,(H,26,27)
InChIKeyXZVYHHJKYHDCHH-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.79
Rot. Bonds7

About N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide

N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide (PubChem CID 56929627) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide
PubChem CID56929627
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC NameN-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide
SMILESO=C(NCCc1cccnc1)c1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)30-17-4-1-5-19(13-17)31(28,29)18-8-6-16(7-9-18)20(27)26-12-10-15-3-2-11-25-14-15/h1-9,11,13-14H,10,12H2,(H,26,27)
InChIKeyXZVYHHJKYHDCHH-UHFFFAOYSA-N
XLogP3.79
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide?
The IUPAC name of N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide (CID 56929627) is N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide is O=C(NCCc1cccnc1)c1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide?
The InChIKey is XZVYHHJKYHDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c22-21(23,24)30-17-4-1-5-19(13-17)31(28,29)18-8-6-16(7-9-18)20(27)26-12-10-15-3-2-11-25-14-15/h1-9,11,13-14H,10,12H2,(H,26,27).
What are the key properties of N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide?
N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide has a molecular weight of 450.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide is sourced from PubChem (CID 56929627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).