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

C25H26Cl2N2O4S2 — CID 126033804

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O4S2/c1-2-33-24-14-7-6-13-23(24)29(35(31,32)19-9-4-3-5-10-19)17-25(30)28-15-16-34-18-20-21(26)11-8-12-22(20)27/h3-14H,2,15-18H2,1H3,(H,28,30)
InChIKeyAHKFNIKNJLMTHF-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.64
Rot. Bonds12

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

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126033804) has the molecular formula C25H26Cl2N2O4S2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126033804
Molecular FormulaC25H26Cl2N2O4S2
Molecular Weight553.53 g/mol
Exact Mass552.07
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O4S2/c1-2-33-24-14-7-6-13-23(24)29(35(31,32)19-9-4-3-5-10-19)17-25(30)28-15-16-34-18-20-21(26)11-8-12-22(20)27/h3-14H,2,15-18H2,1H3,(H,28,30)
InChIKeyAHKFNIKNJLMTHF-UHFFFAOYSA-N
XLogP5.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126175196
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343407
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892502
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51343405
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3552584
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30203029
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide (CID 126033804) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is CCOc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is AHKFNIKNJLMTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S2/c1-2-33-24-14-7-6-13-23(24)29(35(31,32)19-9-4-3-5-10-19)17-25(30)28-15-16-34-18-20-21(26)11-8-12-22(20)27/h3-14H,2,15-18H2,1H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 553.53 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).