ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate

C20H25N3O5S — CID 53004384

IUPACethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2CC)C1
InChIInChI=1S/C20H25N3O5S/c1-3-14-7-8-15(17-9-10-19(24)22-21-17)12-18(14)29(26,27)23-11-5-6-16(13-23)20(25)28-4-2/h7-10,12,16H,3-6,11,13H2,1-2H3,(H,22,24)
InChIKeyWTBRVEZYTCWPMZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.96
Rot. Bonds6

About ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 53004384) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID53004384
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2CC)C1
InChIInChI=1S/C20H25N3O5S/c1-3-14-7-8-15(17-9-10-19(24)22-21-17)12-18(14)29(26,27)23-11-5-6-16(13-23)20(25)28-4-2/h7-10,12,16H,3-6,11,13H2,1-2H3,(H,22,24)
InChIKeyWTBRVEZYTCWPMZ-UHFFFAOYSA-N
XLogP1.96
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(1H-pyrazol-5-ylsulfonyl)piperidine-3-carboxylate
CID 102693712
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 92902481
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate (CID 53004384) is ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2CC)C1.
What is the InChIKey of ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is WTBRVEZYTCWPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-14-7-8-15(17-9-10-19(24)22-21-17)12-18(14)29(26,27)23-11-5-6-16(13-23)20(25)28-4-2/h7-10,12,16H,3-6,11,13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 53004384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).