N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

C21H16F3N3O3S — CID 23521717

IUPACN-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESN#Cc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)15-31(28,29)27(14-16-4-3-11-26-13-16)18-7-9-19(10-8-18)30-20-6-2-1-5-17(20)12-25/h1-11,13H,14-15H2
InChIKeyIEWRRMFKTMPNCR-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.64
Rot. Bonds7

About N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 23521717) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID23521717
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC NameN-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESN#Cc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)15-31(28,29)27(14-16-4-3-11-26-13-16)18-7-9-19(10-8-18)30-20-6-2-1-5-17(20)12-25/h1-11,13H,14-15H2
InChIKeyIEWRRMFKTMPNCR-UHFFFAOYSA-N
XLogP4.64
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[4-[2-(trideuteriomethoxy)phenoxy]phenyl]ethanesulfonamide
CID 162640433
2,2,2-trifluoro-N-phenyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521664
N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 10157712
N-[3-(dimethylamino)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 90872302
2,2,2-trifluoro-N-(3-formylphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521656
N-(4-fluorophenyl)-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 110360866
N-(4-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 110360679
2-(2-cyanophenoxy)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 43397563
ethane;N-(3-phenoxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 91055403
N-(4-chlorophenyl)-1-(3-cyanophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 60539973
N-(4-fluorophenyl)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 110360869
2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
CID 91594350

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 23521717) is N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is N#Cc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is IEWRRMFKTMPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c22-21(23,24)15-31(28,29)27(14-16-4-3-11-26-13-16)18-7-9-19(10-8-18)30-20-6-2-1-5-17(20)12-25/h1-11,13H,14-15H2.
What are the key properties of N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 447.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanophenoxy)phenyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 23521717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).