cyanomethyl 3-(diethylsulfamoyl)benzoate

C13H16N2O4S — CID 2505913

IUPACcyanomethyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC#N)c1
InChIInChI=1S/C13H16N2O4S/c1-3-15(4-2)20(17,18)12-7-5-6-11(10-12)13(16)19-9-8-14/h5-7,10H,3-4,9H2,1-2H3
InChIKeyXUJXXUCOAUYEOA-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.40
Rot. Bonds6

About cyanomethyl 3-(diethylsulfamoyl)benzoate

cyanomethyl 3-(diethylsulfamoyl)benzoate (PubChem CID 2505913) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is cyanomethyl 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Namecyanomethyl 3-(diethylsulfamoyl)benzoate
PubChem CID2505913
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namecyanomethyl 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC#N)c1
InChIInChI=1S/C13H16N2O4S/c1-3-15(4-2)20(17,18)12-7-5-6-11(10-12)13(16)19-9-8-14/h5-7,10H,3-4,9H2,1-2H3
InChIKeyXUJXXUCOAUYEOA-UHFFFAOYSA-N
XLogP1.40
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505781
(2-methylphenyl)methyl 3-(diethylsulfamoyl)benzoate
CID 7970187
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
CID 61012663

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-(diethylsulfamoyl)benzoate?
The IUPAC name of cyanomethyl 3-(diethylsulfamoyl)benzoate (CID 2505913) is cyanomethyl 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for cyanomethyl 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for cyanomethyl 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC#N)c1.
What is the InChIKey of cyanomethyl 3-(diethylsulfamoyl)benzoate?
The InChIKey is XUJXXUCOAUYEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-15(4-2)20(17,18)12-7-5-6-11(10-12)13(16)19-9-8-14/h5-7,10H,3-4,9H2,1-2H3.
What are the key properties of cyanomethyl 3-(diethylsulfamoyl)benzoate?
cyanomethyl 3-(diethylsulfamoyl)benzoate has a molecular weight of 296.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).