ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate

C20H25N3O5S — CID 92902481

IUPACethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cc3cc(C)n[nH]c3=O)cc2)C1
InChIInChI=1S/C20H25N3O5S/c1-3-28-20(25)16-5-4-10-23(13-16)29(26,27)18-8-6-15(7-9-18)12-17-11-14(2)21-22-19(17)24/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyJSDWOYNDBFYDHV-INIZCTEOSA-N
MW419.50 g/mol
LogP1.63
Rot. Bonds6

About ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 92902481) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID92902481
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cc3cc(C)n[nH]c3=O)cc2)C1
InChIInChI=1S/C20H25N3O5S/c1-3-28-20(25)16-5-4-10-23(13-16)29(26,27)18-8-6-15(7-9-18)12-17-11-14(2)21-22-19(17)24/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyJSDWOYNDBFYDHV-INIZCTEOSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
CID 46270699
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CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
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CID 98207041
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CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
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ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate
CID 53004384
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CID 22583126

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 92902481) is ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cc3cc(C)n[nH]c3=O)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is JSDWOYNDBFYDHV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-28-20(25)16-5-4-10-23(13-16)29(26,27)18-8-6-15(7-9-18)12-17-11-14(2)21-22-19(17)24/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 92902481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).