4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide

C21H18F3NO3S — CID 169372712

IUPAC4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C)cc1
InChIInChI=1S/C21H18F3NO3S/c1-14-3-10-19(11-4-14)29(26,27)25-20-12-9-18(13-15(20)2)28-17-7-5-16(6-8-17)21(22,23)24/h3-13,25H,1-2H3
InChIKeyNZQUQIBBONLIER-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.92
Rot. Bonds5

About 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide

4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide (PubChem CID 169372712) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
PubChem CID169372712
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C)cc1
InChIInChI=1S/C21H18F3NO3S/c1-14-3-10-19(11-4-14)29(26,27)25-20-12-9-18(13-15(20)2)28-17-7-5-16(6-8-17)21(22,23)24/h3-13,25H,1-2H3
InChIKeyNZQUQIBBONLIER-UHFFFAOYSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373451
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
4-methyl-N-[2-naphthalen-2-yloxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169373057
N-[4-(3,4-dimethylphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 1377807
N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoro-2-methylphenyl]-4-methylbenzenesulfonamide
CID 169373196
N-[2-amino-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 11696675
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373112
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169371397
N-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]-4-methylbenzenesulfonamide
CID 169373194
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 142170744
N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 5092333

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide (CID 169372712) is 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C)cc1.
What is the InChIKey of 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
The InChIKey is NZQUQIBBONLIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-14-3-10-19(11-4-14)29(26,27)25-20-12-9-18(13-15(20)2)28-17-7-5-16(6-8-17)21(22,23)24/h3-13,25H,1-2H3.
What are the key properties of 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide?
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide has a molecular weight of 421.44 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 169372712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).