3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide

C24H23BrF3NO4S — CID 159993628

IUPAC3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(CCc3ccc(OC(F)(F)F)cc3)c(Br)c2)cc1
InChIInChI=1S/C24H23BrF3NO4S/c1-29(16-18-6-10-20(32-2)11-7-18)34(30,31)22-14-9-19(23(25)15-22)8-3-17-4-12-21(13-5-17)33-24(26,27)28/h4-7,9-15H,3,8,16H2,1-2H3
InChIKeyOHGOUBQUMGAPFR-UHFFFAOYSA-N
MW558.42 g/mol
LogP5.96
Rot. Bonds9

About 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide

3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide (PubChem CID 159993628) has the molecular formula C24H23BrF3NO4S and a molecular weight of 558.42 g/mol. Its IUPAC name is 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
PubChem CID159993628
Molecular FormulaC24H23BrF3NO4S
Molecular Weight558.42 g/mol
Exact Mass557.05
IUPAC Name3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(CCc3ccc(OC(F)(F)F)cc3)c(Br)c2)cc1
InChIInChI=1S/C24H23BrF3NO4S/c1-29(16-18-6-10-20(32-2)11-7-18)34(30,31)22-14-9-19(23(25)15-22)8-3-17-4-12-21(13-5-17)33-24(26,27)28/h4-7,9-15H,3,8,16H2,1-2H3
InChIKeyOHGOUBQUMGAPFR-UHFFFAOYSA-N
XLogP5.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
CID 56561993
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide
CID 163393367
N-[(4-methoxyphenyl)methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31534187
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
3-bromo-N-methyl-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
CID 170743723
N-(2-aminoethyl)-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 55103943
4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 103834156

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide (CID 159993628) is 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(CCc3ccc(OC(F)(F)F)cc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The InChIKey is OHGOUBQUMGAPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3NO4S/c1-29(16-18-6-10-20(32-2)11-7-18)34(30,31)22-14-9-19(23(25)15-22)8-3-17-4-12-21(13-5-17)33-24(26,27)28/h4-7,9-15H,3,8,16H2,1-2H3.
What are the key properties of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide has a molecular weight of 558.42 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 159993628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).