N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide

C20H26N2O4S2 — CID 2262510

IUPACN-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O4S2/c1-3-26-19-11-9-18(10-12-19)22(28(2,24)25)15-20(23)21-13-14-27-16-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,21,23)
InChIKeyOZTDASKGPFPLHY-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.90
Rot. Bonds11

About N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide

N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 2262510) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
PubChem CID2262510
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O4S2/c1-3-26-19-11-9-18(10-12-19)22(28(2,24)25)15-20(23)21-13-14-27-16-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,21,23)
InChIKeyOZTDASKGPFPLHY-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.90
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 N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide (CID 2262510) is N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is OZTDASKGPFPLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-3-26-19-11-9-18(10-12-19)22(28(2,24)25)15-20(23)21-13-14-27-16-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,21,23).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 422.57 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2262510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).