N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide

C21H16F5NO3S — CID 169373206

IUPACN-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(Oc3c(F)cc(C(F)(F)F)cc3F)c2C)cc1
InChIInChI=1S/C21H16F5NO3S/c1-12-6-8-15(9-7-12)31(28,29)27-18-4-3-5-19(13(18)2)30-20-16(22)10-14(11-17(20)23)21(24,25)26/h3-11,27H,1-2H3
InChIKeyNVCLSCHEJGHKPP-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.19
Rot. Bonds5

About N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide

N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide (PubChem CID 169373206) has the molecular formula C21H16F5NO3S and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide
PubChem CID169373206
Molecular FormulaC21H16F5NO3S
Molecular Weight457.42 g/mol
Exact Mass457.08
IUPAC NameN-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(Oc3c(F)cc(C(F)(F)F)cc3F)c2C)cc1
InChIInChI=1S/C21H16F5NO3S/c1-12-6-8-15(9-7-12)31(28,29)27-18-4-3-5-19(13(18)2)30-20-16(22)10-14(11-17(20)23)21(24,25)26/h3-11,27H,1-2H3
InChIKeyNVCLSCHEJGHKPP-UHFFFAOYSA-N
XLogP6.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide
CID 169373189
N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide
CID 169373196
N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]-4-methylbenzenesulfonamide
CID 169373194
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
N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 5013435
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 24656665
4-methyl-N-[2-naphthalen-2-yloxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169373057
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide (CID 169373206) is N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(Oc3c(F)cc(C(F)(F)F)cc3F)c2C)cc1.
What is the InChIKey of N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is NVCLSCHEJGHKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO3S/c1-12-6-8-15(9-7-12)31(28,29)27-18-4-3-5-19(13(18)2)30-20-16(22)10-14(11-17(20)23)21(24,25)26/h3-11,27H,1-2H3.
What are the key properties of N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide?
N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 457.42 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).