2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide

C24H24Cl2N2O3S2 — CID 126031649

IUPAC2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H24Cl2N2O3S2/c1-18-7-5-8-19(15-18)28(33(30,31)20-9-3-2-4-10-20)16-24(29)27-13-14-32-17-21-22(25)11-6-12-23(21)26/h2-12,15H,13-14,16-17H2,1H3,(H,27,29)
InChIKeyLEXJSRVZBDCSID-UHFFFAOYSA-N
MW523.51 g/mol
LogP5.55
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126031649) has the molecular formula C24H24Cl2N2O3S2 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126031649
Molecular FormulaC24H24Cl2N2O3S2
Molecular Weight523.51 g/mol
Exact Mass522.06
IUPAC Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H24Cl2N2O3S2/c1-18-7-5-8-19(15-18)28(33(30,31)20-9-3-2-4-10-20)16-24(29)27-13-14-32-17-21-22(25)11-6-12-23(21)26/h2-12,15H,13-14,16-17H2,1H3,(H,27,29)
InChIKeyLEXJSRVZBDCSID-UHFFFAOYSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.55
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
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034952
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033804

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 126031649) is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is Cc1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is LEXJSRVZBDCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S2/c1-18-7-5-8-19(15-18)28(33(30,31)20-9-3-2-4-10-20)16-24(29)27-13-14-32-17-21-22(25)11-6-12-23(21)26/h2-12,15H,13-14,16-17H2,1H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 523.51 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126031649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).