N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide

C21H15F6NO3S — CID 169373196

IUPACN-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3F)c(F)cc2C)cc1
InChIInChI=1S/C21H15F6NO3S/c1-11-3-5-14(6-4-11)32(29,30)28-18-10-19(15(22)7-12(18)2)31-20-16(23)8-13(9-17(20)24)21(25,26)27/h3-10,28H,1-2H3
InChIKeyGKJGKLHOCATJIU-UHFFFAOYSA-N
MW475.41 g/mol
LogP6.33
Rot. Bonds5

About N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide

N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide (PubChem CID 169373196) has the molecular formula C21H15F6NO3S and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide
PubChem CID169373196
Molecular FormulaC21H15F6NO3S
Molecular Weight475.41 g/mol
Exact Mass475.07
IUPAC NameN-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3F)c(F)cc2C)cc1
InChIInChI=1S/C21H15F6NO3S/c1-11-3-5-14(6-4-11)32(29,30)28-18-10-19(15(22)7-12(18)2)31-20-16(23)8-13(9-17(20)24)21(25,26)27/h3-10,28H,1-2H3
InChIKeyGKJGKLHOCATJIU-UHFFFAOYSA-N
XLogP6.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]-4-methylbenzenesulfonamide
CID 169373194
N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide
CID 169373189
N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide
CID 169373206
N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373188
N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide
CID 169373177
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373112
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
N-(4,5-dimethoxy-2-methylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26949766
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370005

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide (CID 169373196) is N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3F)c(F)cc2C)cc1.
What is the InChIKey of N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is GKJGKLHOCATJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO3S/c1-11-3-5-14(6-4-11)32(29,30)28-18-10-19(15(22)7-12(18)2)31-20-16(23)8-13(9-17(20)24)21(25,26)27/h3-10,28H,1-2H3.
What are the key properties of N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide?
N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 475.41 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).