2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

C17H21N3O3S2 — CID 2267370

IUPAC2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O3S2/c1-14-6-8-15(9-7-14)20(25(2,22)23)13-16(21)18-11-12-24-17-5-3-4-10-19-17/h3-10H,11-13H2,1-2H3,(H,18,21)
InChIKeyBWPKHXWZIQYKHQ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.06
Rot. Bonds8

About 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 2267370) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID2267370
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O3S2/c1-14-6-8-15(9-7-14)20(25(2,22)23)13-16(21)18-11-12-24-17-5-3-4-10-19-17/h3-10H,11-13H2,1-2H3,(H,18,21)
InChIKeyBWPKHXWZIQYKHQ-UHFFFAOYSA-N
XLogP2.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.06
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-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 2267370) is 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is BWPKHXWZIQYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-14-6-8-15(9-7-14)20(25(2,22)23)13-16(21)18-11-12-24-17-5-3-4-10-19-17/h3-10H,11-13H2,1-2H3,(H,18,21).
What are the key properties of 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 379.51 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 2267370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).