[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H26N2O5S — CID 3273219

IUPAC[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C20H26N2O5S/c1-3-22(4-2)28(25,26)17-7-5-6-16(12-17)21-19(23)13-27-20(24)18-11-14-8-9-15(18)10-14/h5-9,12,14-15,18H,3-4,10-11,13H2,1-2H3,(H,21,23)
InChIKeyGPFBXSRBBLHNDU-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.41
Rot. Bonds8

About [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3273219) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3273219
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C20H26N2O5S/c1-3-22(4-2)28(25,26)17-7-5-6-16(12-17)21-19(23)13-27-20(24)18-11-14-8-9-15(18)10-14/h5-9,12,14-15,18H,3-4,10-11,13H2,1-2H3,(H,21,23)
InChIKeyGPFBXSRBBLHNDU-UHFFFAOYSA-N
XLogP2.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3273219) is [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CC3C=CC2C3)c1.
What is the InChIKey of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GPFBXSRBBLHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-3-22(4-2)28(25,26)17-7-5-6-16(12-17)21-19(23)13-27-20(24)18-11-14-8-9-15(18)10-14/h5-9,12,14-15,18H,3-4,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3273219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).