[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C24H30N2O6S — CID 2122621

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1
InChIInChI=1S/C24H30N2O6S/c1-23(2)11-18-12-24(3,15-23)16-26(18)21(27)14-32-22(28)17-6-8-20(9-7-17)33(29,30)25-13-19-5-4-10-31-19/h4-10,18,25H,11-16H2,1-3H3/t18-,24-/m0/s1
InChIKeySNIZXPMNQQFUAS-UUOWRZLLSA-N
MW474.58 g/mol
LogP3.34
Rot. Bonds7

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2122621) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2122621
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1
InChIInChI=1S/C24H30N2O6S/c1-23(2)11-18-12-24(3,15-23)16-26(18)21(27)14-32-22(28)17-6-8-20(9-7-17)33(29,30)25-13-19-5-4-10-31-19/h4-10,18,25H,11-16H2,1-3H3/t18-,24-/m0/s1
InChIKeySNIZXPMNQQFUAS-UUOWRZLLSA-N
XLogP3.34
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 50937701
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550215
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 2309408
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 98410833
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 23962200
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25041773
[2-(1-adamantylamino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4310598

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2122621) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is SNIZXPMNQQFUAS-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-23(2)11-18-12-24(3,15-23)16-26(18)21(27)14-32-22(28)17-6-8-20(9-7-17)33(29,30)25-13-19-5-4-10-31-19/h4-10,18,25H,11-16H2,1-3H3/t18-,24-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 474.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2122621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).