N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide

C13H21N4O3S+ — CID 9113716

IUPACN,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCNC(=O)C2)[nH+]c1
InChIInChI=1S/C13H20N4O3S/c1-3-17(4-2)21(19,20)11-5-6-12(15-9-11)16-8-7-14-13(18)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,14,18)/p+1
InChIKeySZEKVZITIIGQOJ-UHFFFAOYSA-O
MW313.40 g/mol
LogP-0.53
Rot. Bonds5

About N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide

N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide (PubChem CID 9113716) has the molecular formula C13H21N4O3S+ and a molecular weight of 313.40 g/mol. Its IUPAC name is N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide
PubChem CID9113716
Molecular FormulaC13H21N4O3S+
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC NameN,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCNC(=O)C2)[nH+]c1
InChIInChI=1S/C13H20N4O3S/c1-3-17(4-2)21(19,20)11-5-6-12(15-9-11)16-8-7-14-13(18)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,14,18)/p+1
InChIKeySZEKVZITIIGQOJ-UHFFFAOYSA-O
XLogP-0.53
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-sulfonamide
CID 7044022
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
CID 7873205
6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
CID 9281715
N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide
CID 9186578
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
ethyl (2R)-4-[4-(diethylsulfamoyl)phenyl]sulfonylpiperazine-2-carboxylate
CID 162365458
[4-(diethylsulfamoyl)phenyl]methylazanium
CID 7129046
[4-(diethylsulfamoyl)phenyl]azanium
CID 163754929
N,N-diethyl-4-sulfanylbenzenesulfonamide
CID 15027344
4-(azepan-1-yl)-N,N-diethyl-3-[[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]benzenesulfonamide
CID 167790308
N,N-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide?
The IUPAC name of N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide (CID 9113716) is N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide?
The canonical SMILES for N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCNC(=O)C2)[nH+]c1.
What is the InChIKey of N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide?
The InChIKey is SZEKVZITIIGQOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4O3S/c1-3-17(4-2)21(19,20)11-5-6-12(15-9-11)16-8-7-14-13(18)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,14,18)/p+1.
What are the key properties of N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide?
N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide has a molecular weight of 313.40 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9113716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).