N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide

C13H20N4O5S — CID 53499042

IUPACN-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H20N4O5S/c1-23(21,22)14-7-10-3-2-6-16(8-10)13(20)9-17-12(19)5-4-11(18)15-17/h4-5,10,14H,2-3,6-9H2,1H3,(H,15,18)
InChIKeyHNIIKSOGXCJCOT-UHFFFAOYSA-N
MW344.39 g/mol
LogP-1.68
Rot. Bonds5

About N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 53499042) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID53499042
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC NameN-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C13H20N4O5S/c1-23(21,22)14-7-10-3-2-6-16(8-10)13(20)9-17-12(19)5-4-11(18)15-17/h4-5,10,14H,2-3,6-9H2,1H3,(H,15,18)
InChIKeyHNIIKSOGXCJCOT-UHFFFAOYSA-N
XLogP-1.68
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 45827427
N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 53500255
2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(3-methylpiperidin-1-yl)ethyl]acetamide
CID 56720919
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 94028833
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 94028834
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 94028835
N-[[(3R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 94182651
N-[[(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 94182652

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide (CID 53499042) is N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is HNIIKSOGXCJCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-23(21,22)14-7-10-3-2-6-16(8-10)13(20)9-17-12(19)5-4-11(18)15-17/h4-5,10,14H,2-3,6-9H2,1H3,(H,15,18).
What are the key properties of N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 344.39 g/mol, XLogP of -1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 53499042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).