[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate

C19H18N2O4S — CID 8509084

IUPAC[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OC/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S/c20-13-5-14-21-26(23,24)18-11-9-17(10-12-18)19(22)25-15-4-8-16-6-2-1-3-7-16/h1-4,6-12,21H,5,14-15H2/b8-4+
InChIKeyZSMULFJTFIMSPM-XBXARRHUSA-N
MW370.43 g/mol
LogP2.75
Rot. Bonds8

About [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate

[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 8509084) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID8509084
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OC/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S/c20-13-5-14-21-26(23,24)18-11-9-17(10-12-18)19(22)25-15-4-8-16-6-2-1-3-7-16/h1-4,6-12,21H,5,14-15H2/b8-4+
InChIKeyZSMULFJTFIMSPM-XBXARRHUSA-N
XLogP2.75
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 8509084) is [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate is N#CCCNS(=O)(=O)c1ccc(C(=O)OC/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is ZSMULFJTFIMSPM-XBXARRHUSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-13-5-14-21-26(23,24)18-11-9-17(10-12-18)19(22)25-15-4-8-16-6-2-1-3-7-16/h1-4,6-12,21H,5,14-15H2/b8-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 8509084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).