2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide

C25H26Cl2N2O5S2 — CID 3962590

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H26Cl2N2O5S2/c1-33-20-10-11-24(34-2)23(15-20)29(36(31,32)21-6-4-3-5-7-21)16-25(30)28-12-13-35-17-18-8-9-19(26)14-22(18)27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,30)
InChIKeyHYJYDDBUPWWOAR-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.26
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 3962590) has the molecular formula C25H26Cl2N2O5S2 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID3962590
Molecular FormulaC25H26Cl2N2O5S2
Molecular Weight569.53 g/mol
Exact Mass568.07
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H26Cl2N2O5S2/c1-33-20-10-11-24(34-2)23(15-20)29(36(31,32)21-6-4-3-5-7-21)16-25(30)28-12-13-35-17-18-8-9-19(26)14-22(18)27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,30)
InChIKeyHYJYDDBUPWWOAR-UHFFFAOYSA-N
XLogP5.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 43899692
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898277
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881238
N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126191223
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880679
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30206000
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30206008
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067771
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126177944

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 3962590) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is HYJYDDBUPWWOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S2/c1-33-20-10-11-24(34-2)23(15-20)29(36(31,32)21-6-4-3-5-7-21)16-25(30)28-12-13-35-17-18-8-9-19(26)14-22(18)27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 569.53 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 3962590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).