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

C20H12F7NO3S — CID 169373189

IUPACN-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2Oc2c(F)cc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H12F7NO3S/c1-10-2-4-12(5-3-10)32(29,30)28-17-8-13(21)14(22)9-18(17)31-19-15(23)6-11(7-16(19)24)20(25,26)27/h2-9,28H,1H3
InChIKeySABZYVIVMJJITG-UHFFFAOYSA-N
MW479.37 g/mol
LogP6.16
Rot. Bonds5

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

N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide (PubChem CID 169373189) has the molecular formula C20H12F7NO3S and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide
PubChem CID169373189
Molecular FormulaC20H12F7NO3S
Molecular Weight479.37 g/mol
Exact Mass479.04
IUPAC NameN-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2Oc2c(F)cc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H12F7NO3S/c1-10-2-4-12(5-3-10)32(29,30)28-17-8-13(21)14(22)9-18(17)31-19-15(23)6-11(7-16(19)24)20(25,26)27/h2-9,28H,1H3
InChIKeySABZYVIVMJJITG-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373188
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-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide
CID 169373206
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-(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
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide (CID 169373189) is N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2Oc2c(F)cc(C(F)(F)F)cc2F)cc1.
What is the InChIKey of N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide?
The InChIKey is SABZYVIVMJJITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7NO3S/c1-10-2-4-12(5-3-10)32(29,30)28-17-8-13(21)14(22)9-18(17)31-19-15(23)6-11(7-16(19)24)20(25,26)27/h2-9,28H,1H3.
What are the key properties of N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide?
N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 479.37 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).