N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H20N2O2S — CID 2340603

IUPACN-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H20N2O2S/c1-17(2,3)13-7-9-14(10-8-13)18-15(20)12-22-16-6-4-5-11-19(16)21/h4-11H,12H2,1-3H3,(H,18,20)
InChIKeyPWQQWHIQQFSHJD-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.35
Rot. Bonds4

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

N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2340603) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2340603
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H20N2O2S/c1-17(2,3)13-7-9-14(10-8-13)18-15(20)12-22-16-6-4-5-11-19(16)21/h4-11H,12H2,1-3H3,(H,18,20)
InChIKeyPWQQWHIQQFSHJD-UHFFFAOYSA-N
XLogP3.35
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.35
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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Related Compounds

N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
N-methyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzamide
CID 9288749
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
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-tert-butylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2747614
N-(2,3-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341250
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
2-(4-tert-butylphenyl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3309206
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2340603) is N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CC(C)(C)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is PWQQWHIQQFSHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2,3)13-7-9-14(10-8-13)18-15(20)12-22-16-6-4-5-11-19(16)21/h4-11H,12H2,1-3H3,(H,18,20).
What are the key properties of N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 316.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2340603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).