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

C18H22N2O3S2 — CID 2188252

IUPACN-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H22N2O3S2/c1-25(22,23)20(17-10-6-3-7-11-17)14-18(21)19-12-13-24-15-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,19,21)
InChIKeyDVUFINCEHJRHPF-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.50
Rot. Bonds9

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

N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide (PubChem CID 2188252) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide
PubChem CID2188252
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC NameN-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H22N2O3S2/c1-25(22,23)20(17-10-6-3-7-11-17)14-18(21)19-12-13-24-15-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,19,21)
InChIKeyDVUFINCEHJRHPF-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide (CID 2188252) is N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide?
The InChIKey is DVUFINCEHJRHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-25(22,23)20(17-10-6-3-7-11-17)14-18(21)19-12-13-24-15-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,19,21).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide?
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide has a molecular weight of 378.52 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2188252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).