ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate

C24H23ClN2O6S — CID 4587576

IUPACethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H23ClN2O6S/c1-2-33-24(30)15-11-13-27(14-12-15)21-20(22(28)18-5-3-4-6-19(18)23(21)29)26-34(31,32)17-9-7-16(25)8-10-17/h3-10,15,26H,2,11-14H2,1H3
InChIKeyZUBPUHSFDONZHL-UHFFFAOYSA-N
MW502.98 g/mol
LogP3.18
Rot. Bonds6

About ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate (PubChem CID 4587576) has the molecular formula C24H23ClN2O6S and a molecular weight of 502.98 g/mol. Its IUPAC name is ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
PubChem CID4587576
Molecular FormulaC24H23ClN2O6S
Molecular Weight502.98 g/mol
Exact Mass502.10
IUPAC Nameethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H23ClN2O6S/c1-2-33-24(30)15-11-13-27(14-12-15)21-20(22(28)18-5-3-4-6-19(18)23(21)29)26-34(31,32)17-9-7-16(25)8-10-17/h3-10,15,26H,2,11-14H2,1H3
InChIKeyZUBPUHSFDONZHL-UHFFFAOYSA-N
XLogP3.18
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-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

N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)sulfamoyl]phenyl]acetamide
CID 3594745
ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
ethyl 1-[6-(benzenesulfonamido)-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 46390547
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
CID 92825903
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
ethyl 1-[2-(benzenesulfonamido)-2-methylpropyl]piperidine-4-carboxylate
CID 2320026
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate (CID 4587576) is ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The InChIKey is ZUBPUHSFDONZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6S/c1-2-33-24(30)15-11-13-27(14-12-15)21-20(22(28)18-5-3-4-6-19(18)23(21)29)26-34(31,32)17-9-7-16(25)8-10-17/h3-10,15,26H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate has a molecular weight of 502.98 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4587576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).