ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate

C22H28N2O6S — CID 23822129

IUPACethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C2=C(N(CC)CC)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H28N2O6S/c1-4-23(5-2)18-19(25)16-9-7-8-10-17(16)20(26)21(18)31(28,29)24-13-11-15(12-14-24)22(27)30-6-3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyPUBSGAJVVSLECJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.22
Rot. Bonds7

About ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 23822129) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate
PubChem CID23822129
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nameethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C2=C(N(CC)CC)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H28N2O6S/c1-4-23(5-2)18-19(25)16-9-7-8-10-17(16)20(26)21(18)31(28,29)24-13-11-15(12-14-24)22(27)30-6-3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyPUBSGAJVVSLECJ-UHFFFAOYSA-N
XLogP2.22
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-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 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42284589
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-(diethylsulfamoyl)piperidine-4-carboxylate
CID 43409802
ethyl 1-(1-benzyl-3-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42348035
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate (CID 23822129) is ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)C2=C(N(CC)CC)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is PUBSGAJVVSLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-23(5-2)18-19(25)16-9-7-8-10-17(16)20(26)21(18)31(28,29)24-13-11-15(12-14-24)22(27)30-6-3/h7-10,15H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(diethylamino)-1,4-dioxonaphthalen-2-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 23822129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).