N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide

C19H18F3N3O2S2 — CID 158234105

IUPACN-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cc2cccc(SC(F)(F)F)c2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C19H18F3N3O2S2/c1-23-29(26,27)16-7-6-14(17(10-16)18-11-25(2)12-24-18)8-13-4-3-5-15(9-13)28-19(20,21)22/h3-7,9-12,23H,8H2,1-2H3
InChIKeyOKKGHZLIJFVFSL-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.20
Rot. Bonds6

About N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide

N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide (PubChem CID 158234105) has the molecular formula C19H18F3N3O2S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
PubChem CID158234105
Molecular FormulaC19H18F3N3O2S2
Molecular Weight441.50 g/mol
Exact Mass441.08
IUPAC NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cc2cccc(SC(F)(F)F)c2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C19H18F3N3O2S2/c1-23-29(26,27)16-7-6-14(17(10-16)18-11-25(2)12-24-18)8-13-4-3-5-15(9-13)28-19(20,21)22/h3-7,9-12,23H,8H2,1-2H3
InChIKeyOKKGHZLIJFVFSL-UHFFFAOYSA-N
XLogP4.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(1-methylimidazol-4-yl)-4-[(4-methylphenyl)methyl]benzenesulfonamide
CID 163534192
N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
CID 155342859
N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 160573067
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 163393358
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylethyl]amino]benzenesulfonamide
CID 155342787
4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 155366734
3-(1-cyclopropylimidazol-4-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylbenzenesulfonamide;3-(1-cyclopropylimidazol-4-yl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methylbenzenesulfonamide;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-ethylimidazol-4-yl)-N-methylbenzenesulfonamide;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide;N-methyl-3-(2-methyltetrazol-5-yl)-4-(4-phenylanilino)benzenesulfonamide
CID 163422069
4-bromo-1-cyclopropylimidazole;3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;methane;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 158633632
4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 166161977
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 155343068
1-(4-tert-butylphenyl)-N-methyl-3-(1-methylimidazol-4-yl)indole-5-sulfonamide
CID 171514607

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide (CID 158234105) is N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(Cc2cccc(SC(F)(F)F)c2)c(-c2cn(C)cn2)c1.
What is the InChIKey of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is OKKGHZLIJFVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S2/c1-23-29(26,27)16-7-6-14(17(10-16)18-11-25(2)12-24-18)8-13-4-3-5-15(9-13)28-19(20,21)22/h3-7,9-12,23H,8H2,1-2H3.
What are the key properties of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 441.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 158234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).