N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide

C15H6ClF4N3O3S — CID 150657725

IUPACN-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1cc(F)cc(Oc2ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c2C#N)c1
InChIInChI=1S/C15H6ClF4N3O3S/c16-14-11(7-22)13(26-10-4-8(6-21)3-9(17)5-10)2-1-12(14)23-27(24,25)15(18,19)20/h1-5,23H
InChIKeyJDEXPADUUGITHB-UHFFFAOYSA-N
MW419.74 g/mol
LogP4.28
Rot. Bonds4

About N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 150657725) has the molecular formula C15H6ClF4N3O3S and a molecular weight of 419.74 g/mol. Its IUPAC name is N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID150657725
Molecular FormulaC15H6ClF4N3O3S
Molecular Weight419.74 g/mol
Exact Mass418.98
IUPAC NameN-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1cc(F)cc(Oc2ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c2C#N)c1
InChIInChI=1S/C15H6ClF4N3O3S/c16-14-11(7-22)13(26-10-4-8(6-21)3-9(17)5-10)2-1-12(14)23-27(24,25)15(18,19)20/h1-5,23H
InChIKeyJDEXPADUUGITHB-UHFFFAOYSA-N
XLogP4.28
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
N-[7-(3-cyano-5-fluorophenoxy)-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfonamide
CID 151454405
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 150657725) is N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide is N#Cc1cc(F)cc(Oc2ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c2C#N)c1.
What is the InChIKey of N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JDEXPADUUGITHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF4N3O3S/c16-14-11(7-22)13(26-10-4-8(6-21)3-9(17)5-10)2-1-12(14)23-27(24,25)15(18,19)20/h1-5,23H.
What are the key properties of N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 419.74 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 150657725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).