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

C20H13BrF5NO3S — CID 169373188

IUPACN-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H13BrF5NO3S/c1-11-2-5-14(6-3-11)31(28,29)27-17-10-13(21)4-7-18(17)30-19-15(22)8-12(9-16(19)23)20(24,25)26/h2-10,27H,1H3
InChIKeyBVNGKVWTAKFVJV-UHFFFAOYSA-N
MW522.29 g/mol
LogP6.65
Rot. Bonds5

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

N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide (PubChem CID 169373188) has the molecular formula C20H13BrF5NO3S and a molecular weight of 522.29 g/mol. Its IUPAC name is N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
PubChem CID169373188
Molecular FormulaC20H13BrF5NO3S
Molecular Weight522.29 g/mol
Exact Mass520.97
IUPAC NameN-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H13BrF5NO3S/c1-11-2-5-14(6-3-11)31(28,29)27-17-10-13(21)4-7-18(17)30-19-15(22)8-12(9-16(19)23)20(24,25)26/h2-10,27H,1H3
InChIKeyBVNGKVWTAKFVJV-UHFFFAOYSA-N
XLogP6.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.29
LogP ≤ 56.65
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-[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
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186
4-methyl-N-[2-naphthalen-2-yloxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169373057
N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 24656665

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide (CID 169373188) is N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)cc1.
What is the InChIKey of N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is BVNGKVWTAKFVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF5NO3S/c1-11-2-5-14(6-3-11)31(28,29)27-17-10-13(21)4-7-18(17)30-19-15(22)8-12(9-16(19)23)20(24,25)26/h2-10,27H,1H3.
What are the key properties of N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide?
N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 522.29 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).