[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate

C13H14N2O4S — CID 7973838

IUPAC[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1
InChIInChI=1S/C13H14N2O4S/c1-3-7-15-20(17,18)12-6-4-5-11(8-12)13(16)19-10(2)9-14/h3-6,8,10,15H,1,7H2,2H3/t10-/m1/s1
InChIKeyKZBJHCCVZWXPSB-SNVBAGLBSA-N
MW294.33 g/mol
LogP1.22
Rot. Bonds6

About [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate

[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973838) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973838
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1
InChIInChI=1S/C13H14N2O4S/c1-3-7-15-20(17,18)12-6-4-5-11(8-12)13(16)19-10(2)9-14/h3-6,8,10,15H,1,7H2,2H3/t10-/m1/s1
InChIKeyKZBJHCCVZWXPSB-SNVBAGLBSA-N
XLogP1.22
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973809
[(1R)-1-cyanoethyl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976917
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987332
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973988
N-[(2R)-pentan-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30906636
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 135784488
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973749

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate (CID 7973838) is [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is KZBJHCCVZWXPSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-3-7-15-20(17,18)12-6-4-5-11(8-12)13(16)19-10(2)9-14/h3-6,8,10,15H,1,7H2,2H3/t10-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 294.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).