2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

C18H22N2O4S2 — CID 2213884

IUPAC2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCOc1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O4S2/c1-24-16-8-6-7-15(13-16)20(26(2,22)23)14-18(21)19-11-12-25-17-9-4-3-5-10-17/h3-10,13H,11-12,14H2,1-2H3,(H,19,21)
InChIKeyUREMWCIUVCYGLI-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.37
Rot. Bonds9

About 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 2213884) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
PubChem CID2213884
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCOc1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O4S2/c1-24-16-8-6-7-15(13-16)20(26(2,22)23)14-18(21)19-11-12-25-17-9-4-3-5-10-17/h3-10,13H,11-12,14H2,1-2H3,(H,19,21)
InChIKeyUREMWCIUVCYGLI-UHFFFAOYSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.37
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-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (CID 2213884) is 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is COc1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is UREMWCIUVCYGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-24-16-8-6-7-15(13-16)20(26(2,22)23)14-18(21)19-11-12-25-17-9-4-3-5-10-17/h3-10,13H,11-12,14H2,1-2H3,(H,19,21).
What are the key properties of 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 394.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 2213884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).