[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate

C14H18N2O4S — CID 2505878

IUPAC[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1
InChIInChI=1S/C14H18N2O4S/c1-4-16(5-2)21(18,19)13-8-6-7-12(9-13)14(17)20-11(3)10-15/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyJBPHVQJEDNNEDF-LLVKDONJSA-N
MW310.38 g/mol
LogP1.79
Rot. Bonds6

About [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate

[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505878) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505878
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1
InChIInChI=1S/C14H18N2O4S/c1-4-16(5-2)21(18,19)13-8-6-7-12(9-13)14(17)20-11(3)10-15/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyJBPHVQJEDNNEDF-LLVKDONJSA-N
XLogP1.79
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl 3-(diethylsulfamoyl)benzoate
CID 2505913
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 46810080
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505781
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7970099
[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598645
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate (CID 2505878) is [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is JBPHVQJEDNNEDF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-16(5-2)21(18,19)13-8-6-7-12(9-13)14(17)20-11(3)10-15/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate?
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 310.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).