[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C22H25N3O6S — CID 16526887

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H25N3O6S/c1-16(20(26)25-22(15-23)11-3-2-4-12-22)31-21(27)17-7-9-19(10-8-17)32(28,29)24-14-18-6-5-13-30-18/h5-10,13,16,24H,2-4,11-12,14H2,1H3,(H,25,26)
InChIKeyMUPMYDODWZPMAC-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.65
Rot. Bonds8

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 16526887) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID16526887
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H25N3O6S/c1-16(20(26)25-22(15-23)11-3-2-4-12-22)31-21(27)17-7-9-19(10-8-17)32(28,29)24-14-18-6-5-13-30-18/h5-10,13,16,24H,2-4,11-12,14H2,1H3,(H,25,26)
InChIKeyMUPMYDODWZPMAC-UHFFFAOYSA-N
XLogP2.65
TPSA138.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate with MolForge

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Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
3-oxobutan-2-yl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 45353023
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663364
(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765852
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2098581
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550072
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 16526887) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is MUPMYDODWZPMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-16(20(26)25-22(15-23)11-3-2-4-12-22)31-21(27)17-7-9-19(10-8-17)32(28,29)24-14-18-6-5-13-30-18/h5-10,13,16,24H,2-4,11-12,14H2,1H3,(H,25,26).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 459.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 16526887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).