2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide

C16H18N2O2S — CID 2341319

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C16H18N2O2S/c1-12(2)13-7-3-4-8-14(13)17-15(19)11-21-16-9-5-6-10-18(16)20/h3-10,12H,11H2,1-2H3,(H,17,19)
InChIKeyBDLZOVWYBCNDFU-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.17
Rot. Bonds5

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 2341319) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
PubChem CID2341319
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C16H18N2O2S/c1-12(2)13-7-3-4-8-14(13)17-15(19)11-21-16-9-5-6-10-18(16)20/h3-10,12H,11H2,1-2H3,(H,17,19)
InChIKeyBDLZOVWYBCNDFU-UHFFFAOYSA-N
XLogP3.17
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide (CID 2341319) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is BDLZOVWYBCNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12(2)13-7-3-4-8-14(13)17-15(19)11-21-16-9-5-6-10-18(16)20/h3-10,12H,11H2,1-2H3,(H,17,19).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 302.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2341319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).