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

C13H13N3O4S — CID 7490666

IUPAC[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C13H13N3O4S/c1-10(9-15)20-13(17)11-3-5-12(6-4-11)21(18,19)16-8-2-7-14/h3-6,10,16H,2,8H2,1H3/t10-/m1/s1
InChIKeyHAOHXPOWQPYSLC-SNVBAGLBSA-N
MW307.33 g/mol
LogP0.95
Rot. Bonds6

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

[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 7490666) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID7490666
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C13H13N3O4S/c1-10(9-15)20-13(17)11-3-5-12(6-4-11)21(18,19)16-8-2-7-14/h3-6,10,16H,2,8H2,1H3/t10-/m1/s1
InChIKeyHAOHXPOWQPYSLC-SNVBAGLBSA-N
XLogP0.95
TPSA120.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490635
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632761
4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8742825
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 7490666) is [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is C[C@H](C#N)OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is HAOHXPOWQPYSLC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-10(9-15)20-13(17)11-3-5-12(6-4-11)21(18,19)16-8-2-7-14/h3-6,10,16H,2,8H2,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 307.33 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 7490666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).