N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide

C12H13F3N2O2S — CID 30598296

IUPACN-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c1-8(18)16-6-7-17-11(19)9-2-4-10(5-3-9)20-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)(H,17,19)
InChIKeyIUVMFISCJXEKDD-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.16
Rot. Bonds5

About N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide

N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 30598296) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
PubChem CID30598296
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC NameN-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2S/c1-8(18)16-6-7-17-11(19)9-2-4-10(5-3-9)20-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)(H,17,19)
InChIKeyIUVMFISCJXEKDD-UHFFFAOYSA-N
XLogP2.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide 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-(2-phenylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24654315
N-[2-(ethylamino)-2-oxoethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 18145802
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
N-(cyclopropen-1-ylmethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 158445206
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
CID 46636688
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 80712294
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 9069473
N-(2-cyclopropyl-2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 63294918
N-(2-piperidin-3-ylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 119557493
N-(2-acetamidoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134803671

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide (CID 30598296) is N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide is CC(=O)NCCNC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is IUVMFISCJXEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-8(18)16-6-7-17-11(19)9-2-4-10(5-3-9)20-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide?
N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 306.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 30598296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).