N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H15N3O3S — CID 2383035

IUPACN-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H15N3O3S/c1-11(19)16-12-5-7-13(8-6-12)17-14(20)10-22-15-4-2-3-9-18(15)21/h2-9H,10H2,1H3,(H,16,19)(H,17,20)
InChIKeyYMKWEVGASHFOOA-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.01
Rot. Bonds5

About N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2383035) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2383035
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H15N3O3S/c1-11(19)16-12-5-7-13(8-6-12)17-14(20)10-22-15-4-2-3-9-18(15)21/h2-9H,10H2,1H3,(H,16,19)(H,17,20)
InChIKeyYMKWEVGASHFOOA-UHFFFAOYSA-N
XLogP2.01
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3903664
N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
CID 9288749
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
N-[(4-methoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 28607344
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795633
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795624
N-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605339
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 2341292

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2383035) is N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is YMKWEVGASHFOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-11(19)16-12-5-7-13(8-6-12)17-14(20)10-22-15-4-2-3-9-18(15)21/h2-9H,10H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 317.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2383035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).