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

C20H12BrF6NO3S — CID 169373177

IUPACN-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(Br)c2Oc2c(F)cc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H12BrF6NO3S/c1-10-2-4-12(5-3-10)32(29,30)28-16-7-6-13(22)17(21)19(16)31-18-14(23)8-11(9-15(18)24)20(25,26)27/h2-9,28H,1H3
InChIKeyLEAVEPCIGDVMDM-UHFFFAOYSA-N
MW540.28 g/mol
LogP6.79
Rot. Bonds5

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

N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide (PubChem CID 169373177) has the molecular formula C20H12BrF6NO3S and a molecular weight of 540.28 g/mol. Its IUPAC name is N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide
PubChem CID169373177
Molecular FormulaC20H12BrF6NO3S
Molecular Weight540.28 g/mol
Exact Mass538.96
IUPAC NameN-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(Br)c2Oc2c(F)cc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H12BrF6NO3S/c1-10-2-4-12(5-3-10)32(29,30)28-16-7-6-13(22)17(21)19(16)31-18-14(23)8-11(9-15(18)24)20(25,26)27/h2-9,28H,1H3
InChIKeyLEAVEPCIGDVMDM-UHFFFAOYSA-N
XLogP6.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.28
LogP ≤ 56.79
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-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]-4-methylbenzenesulfonamide
CID 169373206
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-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373112
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169371397
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
N-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373451

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide (CID 169373177) is N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Br)c2Oc2c(F)cc(C(F)(F)F)cc2F)cc1.
What is the InChIKey of N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide?
The InChIKey is LEAVEPCIGDVMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF6NO3S/c1-10-2-4-12(5-3-10)32(29,30)28-16-7-6-13(22)17(21)19(16)31-18-14(23)8-11(9-15(18)24)20(25,26)27/h2-9,28H,1H3.
What are the key properties of N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide?
N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 540.28 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).