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

C24H23F3N2O3S2 — CID 51344306

IUPAC2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23F3N2O3S2/c1-18-10-12-22(13-11-18)34(31,32)29(20-7-5-6-19(16-20)24(25,26)27)17-23(30)28-14-15-33-21-8-3-2-4-9-21/h2-13,16H,14-15,17H2,1H3,(H,28,30)
InChIKeyKKIPEBNMFBAQLT-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.12
Rot. Bonds9

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

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 51344306) has the molecular formula C24H23F3N2O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID51344306
Molecular FormulaC24H23F3N2O3S2
Molecular Weight508.59 g/mol
Exact Mass508.11
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23F3N2O3S2/c1-18-10-12-22(13-11-18)34(31,32)29(20-7-5-6-19(16-20)24(25,26)27)17-23(30)28-14-15-33-21-8-3-2-4-9-21/h2-13,16H,14-15,17H2,1H3,(H,28,30)
InChIKeyKKIPEBNMFBAQLT-UHFFFAOYSA-N
XLogP5.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 127046267
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344397
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3285533
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51343907
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 2889686

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide (CID 51344306) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is KKIPEBNMFBAQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S2/c1-18-10-12-22(13-11-18)34(31,32)29(20-7-5-6-19(16-20)24(25,26)27)17-23(30)28-14-15-33-21-8-3-2-4-9-21/h2-13,16H,14-15,17H2,1H3,(H,28,30).
What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide?
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 508.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 51344306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).