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

C25H26Cl2N2O3S2 — CID 126032027

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26Cl2N2O3S2/c1-18-6-10-20(11-7-18)29(34(31,32)21-12-8-19(2)9-13-21)16-25(30)28-14-15-33-17-22-23(26)4-3-5-24(22)27/h3-13H,14-17H2,1-2H3,(H,28,30)
InChIKeyVCWZCFMEOXMYBC-UHFFFAOYSA-N
MW537.53 g/mol
LogP5.86
Rot. Bonds10

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

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126032027) has the molecular formula C25H26Cl2N2O3S2 and a molecular weight of 537.53 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126032027
Molecular FormulaC25H26Cl2N2O3S2
Molecular Weight537.53 g/mol
Exact Mass536.08
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26Cl2N2O3S2/c1-18-6-10-20(11-7-18)29(34(31,32)21-12-8-19(2)9-13-21)16-25(30)28-14-15-33-17-22-23(26)4-3-5-24(22)27/h3-13H,14-17H2,1-2H3,(H,28,30)
InChIKeyVCWZCFMEOXMYBC-UHFFFAOYSA-N
XLogP5.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.86
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-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 126034297
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126031786
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034452
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126032027) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is VCWZCFMEOXMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S2/c1-18-6-10-20(11-7-18)29(34(31,32)21-12-8-19(2)9-13-21)16-25(30)28-14-15-33-17-22-23(26)4-3-5-24(22)27/h3-13H,14-17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 537.53 g/mol, XLogP of 5.86, 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-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126032027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).