[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate

C16H18N2O5S — CID 7490600

IUPAC[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C16H18N2O5S/c17-10-3-11-18-24(21,22)13-8-6-12(7-9-13)16(20)23-15-5-2-1-4-14(15)19/h6-9,15,18H,1-5,11H2/t15-/m1/s1
InChIKeyKZVMVVGVZLLVPJ-OAHLLOKOSA-N
MW350.40 g/mol
LogP1.55
Rot. Bonds6

About [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate

[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 7490600) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID7490600
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C16H18N2O5S/c17-10-3-11-18-24(21,22)13-8-6-12(7-9-13)16(20)23-15-5-2-1-4-14(15)19/h6-9,15,18H,1-5,11H2/t15-/m1/s1
InChIKeyKZVMVVGVZLLVPJ-OAHLLOKOSA-N
XLogP1.55
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 7490600) is [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate is N#CCCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is KZVMVVGVZLLVPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18N2O5S/c17-10-3-11-18-24(21,22)13-8-6-12(7-9-13)16(20)23-15-5-2-1-4-14(15)19/h6-9,15,18H,1-5,11H2/t15-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 350.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 7490600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).