2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide

C25H25Cl3N2O3S2 — CID 126034452

IUPAC2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C25H25Cl3N2O3S2/c1-17-6-10-20(11-7-17)35(32,33)30(24-14-19(26)9-8-18(24)2)15-25(31)29-12-13-34-16-21-22(27)4-3-5-23(21)28/h3-11,14H,12-13,15-16H2,1-2H3,(H,29,31)
InChIKeyYTGGDXVMURQVLH-UHFFFAOYSA-N
MW571.98 g/mol
LogP6.51
Rot. Bonds10

About 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126034452) has the molecular formula C25H25Cl3N2O3S2 and a molecular weight of 571.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126034452
Molecular FormulaC25H25Cl3N2O3S2
Molecular Weight571.98 g/mol
Exact Mass570.04
IUPAC Name2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C25H25Cl3N2O3S2/c1-17-6-10-20(11-7-17)35(32,33)30(24-14-19(26)9-8-18(24)2)15-25(31)29-12-13-34-16-21-22(27)4-3-5-23(21)28/h3-11,14H,12-13,15-16H2,1-2H3,(H,29,31)
InChIKeyYTGGDXVMURQVLH-UHFFFAOYSA-N
XLogP6.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 56.51
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-[(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-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344534
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 126034452) is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is YTGGDXVMURQVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N2O3S2/c1-17-6-10-20(11-7-17)35(32,33)30(24-14-19(26)9-8-18(24)2)15-25(31)29-12-13-34-16-21-22(27)4-3-5-23(21)28/h3-11,14H,12-13,15-16H2,1-2H3,(H,29,31).
What are the key properties of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 571.98 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126034452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).