N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide

C20H25ClN2O4S2 — CID 2262330

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O4S2/c1-3-27-19-10-8-18(9-11-19)23(29(2,25)26)14-20(24)22-12-13-28-15-16-4-6-17(21)7-5-16/h4-11H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyONDUUIMXKRQRGF-UHFFFAOYSA-N
MW457.02 g/mol
LogP3.55
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 2262330) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
PubChem CID2262330
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O4S2/c1-3-27-19-10-8-18(9-11-19)23(29(2,25)26)14-20(24)22-12-13-28-15-16-4-6-17(21)7-5-16/h4-11H,3,12-15H2,1-2H3,(H,22,24)
InChIKeyONDUUIMXKRQRGF-UHFFFAOYSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide (CID 2262330) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is ONDUUIMXKRQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-3-27-19-10-8-18(9-11-19)23(29(2,25)26)14-20(24)22-12-13-28-15-16-4-6-17(21)7-5-16/h4-11H,3,12-15H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 457.02 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2262330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).