N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C22H27F3N2O3S2 — CID 2286892

IUPACN-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O3S2/c1-16-8-10-19(11-9-16)32(29,30)27(15-20(28)26-12-13-31-21(2,3)4)18-7-5-6-17(14-18)22(23,24)25/h5-11,14H,12-13,15H2,1-4H3,(H,26,28)
InChIKeyNXXPMBGSHNNZNN-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.86
Rot. Bonds8

About N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 2286892) has the molecular formula C22H27F3N2O3S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID2286892
Molecular FormulaC22H27F3N2O3S2
Molecular Weight488.60 g/mol
Exact Mass488.14
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O3S2/c1-16-8-10-19(11-9-16)32(29,30)27(15-20(28)26-12-13-31-21(2,3)4)18-7-5-6-17(14-18)22(23,24)25/h5-11,14H,12-13,15H2,1-4H3,(H,26,28)
InChIKeyNXXPMBGSHNNZNN-UHFFFAOYSA-N
XLogP4.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]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

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
N-(2-tert-butylsulfanylethyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2290295
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 127046267
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
N-(3-fluorophenyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126032178
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3285533
N-(3-cyclopentyloxypropyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30215284
N-[3-(3-methylphenyl)propyl]-2-[3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonylanilino]acetamide
CID 44530184
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 99938163

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 2286892) is N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is NXXPMBGSHNNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S2/c1-16-8-10-19(11-9-16)32(29,30)27(15-20(28)26-12-13-31-21(2,3)4)18-7-5-6-17(14-18)22(23,24)25/h5-11,14H,12-13,15H2,1-4H3,(H,26,28).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 488.60 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 2286892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).