[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H26N2O5S — CID 4151188

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H26N2O5S/c24-20(14-28-21(25)19-12-15-7-8-16(19)11-15)22-17-5-4-6-18(13-17)29(26,27)23-9-2-1-3-10-23/h4-8,13,15-16,19H,1-3,9-12,14H2,(H,22,24)
InChIKeyWLSHBMZDASMLPX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.56
Rot. Bonds6

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4151188) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4151188
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H26N2O5S/c24-20(14-28-21(25)19-12-15-7-8-16(19)11-15)22-17-5-4-6-18(13-17)29(26,27)23-9-2-1-3-10-23/h4-8,13,15-16,19H,1-3,9-12,14H2,(H,22,24)
InChIKeyWLSHBMZDASMLPX-UHFFFAOYSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 5166849
[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3976510
[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4004588
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4282973
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4591220
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] cyclohexanecarboxylate
CID 5183111
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840791
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)cyclohexanecarboxamide
CID 8195568
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] cyclohexanecarboxylate
CID 16283110

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4151188) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WLSHBMZDASMLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c24-20(14-28-21(25)19-12-15-7-8-16(19)11-15)22-17-5-4-6-18(13-17)29(26,27)23-9-2-1-3-10-23/h4-8,13,15-16,19H,1-3,9-12,14H2,(H,22,24).
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4151188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).