N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide

C30H24F3N3O4S — CID 22620013

IUPACN-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
SMILESN#CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C30H24F3N3O4S/c31-30(32,33)40-27-12-6-4-10-25(27)18-29(37)36(19-22-8-2-1-3-9-22)20-23-14-16-24(17-15-23)26-11-5-7-13-28(26)41(38,39)35-21-34/h1-17,35H,18-20H2
InChIKeyNEMJNGZIWAMBOU-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.78
Rot. Bonds10

About N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide

N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 22620013) has the molecular formula C30H24F3N3O4S and a molecular weight of 579.60 g/mol. Its IUPAC name is N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID22620013
Molecular FormulaC30H24F3N3O4S
Molecular Weight579.60 g/mol
Exact Mass579.14
IUPAC NameN-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
SMILESN#CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C30H24F3N3O4S/c31-30(32,33)40-27-12-6-4-10-25(27)18-29(37)36(19-22-8-2-1-3-9-22)20-23-14-16-24(17-15-23)26-11-5-7-13-28(26)41(38,39)35-21-34/h1-17,35H,18-20H2
InChIKeyNEMJNGZIWAMBOU-UHFFFAOYSA-N
XLogP5.78
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyano-2-(4-ethylphenyl)benzenesulfonamide
CID 18719905
N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
N-cyano-2-[4-(2-cyclohexylethyl)phenyl]benzenesulfonamide
CID 15406904
(2S)-2-amino-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 150225443
N-(dimethylsulfamoyl)-5-methyl-2-[[3-phenylpropyl-[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 70349195
N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]-2-(2-methoxyethoxy)phenyl]methyl]thiophene-2-sulfonamide
CID 22620004
4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
CID 57031804
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide
CID 174409136
N-methyl-4-(methylsulfonylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38075020
N-methyl-3-(4-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55550183
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (CID 22620013) is N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide is N#CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)Cc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NEMJNGZIWAMBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4S/c31-30(32,33)40-27-12-6-4-10-25(27)18-29(37)36(19-22-8-2-1-3-9-22)20-23-14-16-24(17-15-23)26-11-5-7-13-28(26)41(38,39)35-21-34/h1-17,35H,18-20H2.
What are the key properties of N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 579.60 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 22620013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).