N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide

C18H19F3N2O3S — CID 35746005

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-22(2)15-8-4-13(5-9-15)12-23(3)17(24)14-6-10-16(11-7-14)27(25,26)18(19,20)21/h4-11H,12H2,1-3H3
InChIKeyWTXNIPXFRUHFCX-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.32
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 35746005) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide
PubChem CID35746005
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-22(2)15-8-4-13(5-9-15)12-23(3)17(24)14-6-10-16(11-7-14)27(25,26)18(19,20)21/h4-11H,12H2,1-3H3
InChIKeyWTXNIPXFRUHFCX-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[cyclohexyl(methyl)sulfamoyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylbenzamide
CID 27861404
N-[[4-(dimethylamino)phenyl]methyl]-4-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 35805338
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567347
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62492005
N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 9416389
N-methyl-4-propan-2-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55761591
4-(dimethylamino)-N-methyl-N-(naphthalen-2-ylmethyl)benzamide
CID 27848229
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 26665113
N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 27861266
4-[[cyclopropyl-[4-(trifluoromethylsulfonyl)benzoyl]amino]methyl]-N-methylbenzamide
CID 37154016
N-[(4-ethylphenyl)methyl]-N-methyl-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 38045291

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide (CID 35746005) is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is WTXNIPXFRUHFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-22(2)15-8-4-13(5-9-15)12-23(3)17(24)14-6-10-16(11-7-14)27(25,26)18(19,20)21/h4-11H,12H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 400.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 35746005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).