2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide

C25H26Cl2N2O5S2 — CID 43881464

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H26Cl2N2O5S2/c1-33-23-11-9-19(15-24(23)34-2)29(36(31,32)20-6-4-3-5-7-20)16-25(30)28-12-13-35-17-18-8-10-21(26)22(27)14-18/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,30)
InChIKeyNMVGWTMFFASRMT-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.26
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 43881464) has the molecular formula C25H26Cl2N2O5S2 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID43881464
Molecular FormulaC25H26Cl2N2O5S2
Molecular Weight569.53 g/mol
Exact Mass568.07
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H26Cl2N2O5S2/c1-33-23-11-9-19(15-24(23)34-2)29(36(31,32)20-6-4-3-5-7-20)16-25(30)28-12-13-35-17-18-8-10-21(26)22(27)14-18/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,30)
InChIKeyNMVGWTMFFASRMT-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-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881883
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126184429
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 43899710
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344999
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43882139
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344673
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881370
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2285614
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263518

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 43881464) is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is NMVGWTMFFASRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S2/c1-33-23-11-9-19(15-24(23)34-2)29(36(31,32)20-6-4-3-5-7-20)16-25(30)28-12-13-35-17-18-8-10-21(26)22(27)14-18/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-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)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 43881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).