[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C22H26N2O6S — CID 2122148

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C22H26N2O6S/c25-21(23-13-12-17-5-2-1-3-6-17)16-30-22(26)18-8-10-20(11-9-18)31(27,28)24-15-19-7-4-14-29-19/h4-5,7-11,14,24H,1-3,6,12-13,15-16H2,(H,23,25)
InChIKeyIFRLYPSKSSAWJM-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.92
Rot. Bonds10

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2122148) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2122148
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C22H26N2O6S/c25-21(23-13-12-17-5-2-1-3-6-17)16-30-22(26)18-8-10-20(11-9-18)31(27,28)24-15-19-7-4-14-29-19/h4-5,7-11,14,24H,1-3,6,12-13,15-16H2,(H,23,25)
InChIKeyIFRLYPSKSSAWJM-UHFFFAOYSA-N
XLogP2.92
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2122148) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is IFRLYPSKSSAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c25-21(23-13-12-17-5-2-1-3-6-17)16-30-22(26)18-8-10-20(11-9-18)31(27,28)24-15-19-7-4-14-29-19/h4-5,7-11,14,24H,1-3,6,12-13,15-16H2,(H,23,25).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 446.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2122148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).