benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide

C16H19N3O3S — CID 11493696

IUPACbenzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide
SMILESCCN(CC)C(=O)c1ccc[n+]([N-]S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H19N3O3S/c1-3-18(4-2)16(20)14-9-8-12-19(13-14)17-23(21,22)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3
InChIKeyJHLZXHAYFIWJGS-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.98
Rot. Bonds6

About benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide

benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide (PubChem CID 11493696) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide.

Molecular Properties

Compound Namebenzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide
PubChem CID11493696
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namebenzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide
SMILESCCN(CC)C(=O)c1ccc[n+]([N-]S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H19N3O3S/c1-3-18(4-2)16(20)14-9-8-12-19(13-14)17-23(21,22)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3
InChIKeyJHLZXHAYFIWJGS-UHFFFAOYSA-N
XLogP1.98
TPSA72.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.98
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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Related Compounds

1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
CID 174412487
CID 174412487
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158
3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 123140346
tripotassium;N,N-diethylbenzamide;tritetrafluoroborate
CID 121234148
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
N,N-diethyl-4-(2-phenylethylsulfamoyl)benzamide
CID 47952538
N,N-diethyl-3-(prop-2-enylsulfamoyl)benzamide
CID 51161787
N,N-diethyl-3-(pentylsulfamoyl)benzamide
CID 109065070
N-(2,2-dimethylpropyl)-N-ethylbenzamide;ethane
CID 142910544
N-ethyl-N-[2-(ethylamino)ethyl]benzamide
CID 12892915

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide?
The IUPAC name of benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide (CID 11493696) is benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide.
What is the SMILES notation for benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide?
The canonical SMILES for benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide is CCN(CC)C(=O)c1ccc[n+]([N-]S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide?
The InChIKey is JHLZXHAYFIWJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-18(4-2)16(20)14-9-8-12-19(13-14)17-23(21,22)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3.
What are the key properties of benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide?
benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide has a molecular weight of 333.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide is sourced from PubChem (CID 11493696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).