N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C25H23Cl2F3N2O3S2 — CID 126031786

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H23Cl2F3N2O3S2/c1-17-8-10-20(11-9-17)37(34,35)32(19-5-2-4-18(14-19)25(28,29)30)15-24(33)31-12-13-36-16-21-22(26)6-3-7-23(21)27/h2-11,14H,12-13,15-16H2,1H3,(H,31,33)
InChIKeyRSRNPDDXBIAJRP-UHFFFAOYSA-N
MW591.50 g/mol
LogP6.57
Rot. Bonds10

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 126031786) has the molecular formula C25H23Cl2F3N2O3S2 and a molecular weight of 591.50 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID126031786
Molecular FormulaC25H23Cl2F3N2O3S2
Molecular Weight591.50 g/mol
Exact Mass590.05
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H23Cl2F3N2O3S2/c1-17-8-10-20(11-9-17)37(34,35)32(19-5-2-4-18(14-19)25(28,29)30)15-24(33)31-12-13-36-16-21-22(26)6-3-7-23(21)27/h2-11,14H,12-13,15-16H2,1H3,(H,31,33)
InChIKeyRSRNPDDXBIAJRP-UHFFFAOYSA-N
XLogP6.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 56.57
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

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034952
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3285533
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034452
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 126031786) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is RSRNPDDXBIAJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O3S2/c1-17-8-10-20(11-9-17)37(34,35)32(19-5-2-4-18(14-19)25(28,29)30)15-24(33)31-12-13-36-16-21-22(26)6-3-7-23(21)27/h2-11,14H,12-13,15-16H2,1H3,(H,31,33).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 591.50 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 126031786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).