1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide

C17H21N5O4S — CID 60512015

IUPAC1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-]
InChIInChI=1S/C17H21N5O4S/c23-17(15-5-2-4-9-22(15)24)19-8-14-27(25,26)21-12-10-20(11-13-21)16-6-1-3-7-18-16/h1-7,9H,8,10-14H2,(H,19,23)
InChIKeyILIQAUHVYPYQSF-UHFFFAOYSA-N
MW391.45 g/mol
LogP-0.40
Rot. Bonds6

About 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide

1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide (PubChem CID 60512015) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide
PubChem CID60512015
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-]
InChIInChI=1S/C17H21N5O4S/c23-17(15-5-2-4-9-22(15)24)19-8-14-27(25,26)21-12-10-20(11-13-21)16-6-1-3-7-18-16/h1-7,9H,8,10-14H2,(H,19,23)
InChIKeyILIQAUHVYPYQSF-UHFFFAOYSA-N
XLogP-0.40
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]furan-2-carboxamide
CID 55692437
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
2-phenylsulfanyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridine-3-carboxamide
CID 55692390
2-bromo-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439001
2-(pyridin-2-ylmethylsulfanyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55822727
2-methyl-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 55692362
4-fluoro-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 46455798
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]thiophene-2-carboxamide
CID 42438637
3-(phenylcarbamoylamino)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 55963186

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide (CID 60512015) is 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide is O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide?
The InChIKey is ILIQAUHVYPYQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c23-17(15-5-2-4-9-22(15)24)19-8-14-27(25,26)21-12-10-20(11-13-21)16-6-1-3-7-18-16/h1-7,9H,8,10-14H2,(H,19,23).
What are the key properties of 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of -0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60512015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).