propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate

C17H18N2O4S — CID 7795426

IUPACpropan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H18N2O4S/c1-12(2)23-17(21)13-6-8-14(9-7-13)18-15(20)11-24-16-5-3-4-10-19(16)22/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyCJMIKGXQOGURQJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.62
Rot. Bonds6

About propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7795426) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID7795426
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namepropan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C17H18N2O4S/c1-12(2)23-17(21)13-6-8-14(9-7-13)18-15(20)11-24-16-5-3-4-10-19(16)22/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyCJMIKGXQOGURQJ-UHFFFAOYSA-N
XLogP2.62
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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-[(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
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795624
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833853
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]-[(1R)-1-phenylethyl]azanium
CID 8898094
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate (CID 7795426) is propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is CJMIKGXQOGURQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12(2)23-17(21)13-6-8-14(9-7-13)18-15(20)11-24-16-5-3-4-10-19(16)22/h3-10,12H,11H2,1-2H3,(H,18,20).
What are the key properties of propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 346.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).