1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone

C12H20N3O3S+ — CID 20802805

IUPAC1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone
SMILESCC(=O)c1ccc[n+](CCN(C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H20N3O3S/c1-11(16)12-6-5-7-15(10-12)9-8-14(4)19(17,18)13(2)3/h5-7,10H,8-9H2,1-4H3/q+1
InChIKeySSPSWDLAUXRXCJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.09
Rot. Bonds6

About 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone

1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone (PubChem CID 20802805) has the molecular formula C12H20N3O3S+ and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone
PubChem CID20802805
Molecular FormulaC12H20N3O3S+
Molecular Weight286.38 g/mol
Exact Mass286.12
IUPAC Name1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone
SMILESCC(=O)c1ccc[n+](CCN(C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H20N3O3S/c1-11(16)12-6-5-7-15(10-12)9-8-14(4)19(17,18)13(2)3/h5-7,10H,8-9H2,1-4H3/q+1
InChIKeySSPSWDLAUXRXCJ-UHFFFAOYSA-N
XLogP-0.09
TPSA61.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone?
The IUPAC name of 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone (CID 20802805) is 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone is CC(=O)c1ccc[n+](CCN(C)S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone?
The InChIKey is SSPSWDLAUXRXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O3S/c1-11(16)12-6-5-7-15(10-12)9-8-14(4)19(17,18)13(2)3/h5-7,10H,8-9H2,1-4H3/q+1.
What are the key properties of 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone?
1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone has a molecular weight of 286.38 g/mol, XLogP of -0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone is sourced from PubChem (CID 20802805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).