N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide

C21H29N5O4S — CID 55483121

IUPACN,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C21H29N5O4S/c1-3-26(4-2)31(29,30)19-7-8-20(27)25(16-19)17-21(28)24-12-10-23(11-13-24)15-18-6-5-9-22-14-18/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3
InChIKeyVAEFBXCFSHIWBQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.62
Rot. Bonds8

About N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide

N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide (PubChem CID 55483121) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide
PubChem CID55483121
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C21H29N5O4S/c1-3-26(4-2)31(29,30)19-7-8-20(27)25(16-19)17-21(28)24-12-10-23(11-13-24)15-18-6-5-9-22-14-18/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3
InChIKeyVAEFBXCFSHIWBQ-UHFFFAOYSA-N
XLogP0.62
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572639
2-(3-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572696
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
N,N-diethyl-6-oxo-1-[2-oxo-2-[(2S)-2-phenylpyrrolidin-1-yl]ethyl]pyridine-3-sulfonamide
CID 30218825
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
N-(1-methyl-6-oxo-3-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 75462280
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 30873268

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide (CID 55483121) is N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide?
The InChIKey is VAEFBXCFSHIWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-26(4-2)31(29,30)19-7-8-20(27)25(16-19)17-21(28)24-12-10-23(11-13-24)15-18-6-5-9-22-14-18/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3.
What are the key properties of N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide?
N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide has a molecular weight of 447.56 g/mol, XLogP of 0.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-oxo-1-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 55483121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).