N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide

C15H15N3O3S — CID 9288749

IUPACN-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
SMILESCNC(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H15N3O3S/c1-16-15(20)11-5-7-12(8-6-11)17-13(19)10-22-14-4-2-3-9-18(14)21/h2-9H,10H2,1H3,(H,16,20)(H,17,19)
InChIKeyAPHZBEPSMWBNEM-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.41
Rot. Bonds5

About N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide

N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 9288749) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID9288749
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
SMILESCNC(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C15H15N3O3S/c1-16-15(20)11-5-7-12(8-6-11)17-13(19)10-22-14-4-2-3-9-18(14)21/h2-9H,10H2,1H3,(H,16,20)(H,17,19)
InChIKeyAPHZBEPSMWBNEM-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
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
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide
CID 2437190
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-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 75364529
N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605339

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide (CID 9288749) is N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide is CNC(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is APHZBEPSMWBNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-16-15(20)11-5-7-12(8-6-11)17-13(19)10-22-14-4-2-3-9-18(14)21/h2-9H,10H2,1H3,(H,16,20)(H,17,19).
What are the key properties of N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide?
N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 317.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 9288749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).