2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide

C25H28N2O4S2 — CID 2898924

IUPAC2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-2-31-23-15-13-22(14-16-23)27(33(29,30)24-11-7-4-8-12-24)19-25(28)26-17-18-32-20-21-9-5-3-6-10-21/h3-16H,2,17-20H2,1H3,(H,26,28)
InChIKeyPDEBBCBHTVOYJE-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.33
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide (PubChem CID 2898924) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide
PubChem CID2898924
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Name2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-2-31-23-15-13-22(14-16-23)27(33(29,30)24-11-7-4-8-12-24)19-25(28)26-17-18-32-20-21-9-5-3-6-10-21/h3-16H,2,17-20H2,1H3,(H,26,28)
InChIKeyPDEBBCBHTVOYJE-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide (CID 2898924) is 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide is CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide?
The InChIKey is PDEBBCBHTVOYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-2-31-23-15-13-22(14-16-23)27(33(29,30)24-11-7-4-8-12-24)19-25(28)26-17-18-32-20-21-9-5-3-6-10-21/h3-16H,2,17-20H2,1H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-benzylsulfanylethyl)acetamide has a molecular weight of 484.64 g/mol, XLogP of 4.33, 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-benzylsulfanylethyl)acetamide is sourced from PubChem (CID 2898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).