2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide

C25H27ClN2O4S2 — CID 51343423

IUPAC2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-2-32-22-14-12-21(13-15-22)28(34(30,31)23-9-4-3-5-10-23)18-25(29)27-16-17-33-19-20-8-6-7-11-24(20)26/h3-15H,2,16-19H2,1H3,(H,27,29)
InChIKeyLCWBEOZHSNSYED-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.98
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51343423) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51343423
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-2-32-22-14-12-21(13-15-22)28(34(30,31)23-9-4-3-5-10-23)18-25(29)27-16-17-33-19-20-8-6-7-11-24(20)26/h3-15H,2,16-19H2,1H3,(H,27,29)
InChIKeyLCWBEOZHSNSYED-UHFFFAOYSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.98
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-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126031798
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43897207
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896767
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344999
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892502
N-[3-(2-chlorophenyl)propyl]-2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 30228380
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2899413
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 51343423) is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide is CCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is LCWBEOZHSNSYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-2-32-22-14-12-21(13-15-22)28(34(30,31)23-9-4-3-5-10-23)18-25(29)27-16-17-33-19-20-8-6-7-11-24(20)26/h3-15H,2,16-19H2,1H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 519.09 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51343423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).