2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate

C12H14N2O5S — CID 24530923

IUPAC2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H14N2O5S/c13-6-1-7-14-20(17,18)11-4-2-10(3-5-11)12(16)19-9-8-15/h2-5,14-15H,1,7-9H2
InChIKeyBHXWTDMDYCDPQN-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.03
Rot. Bonds7

About 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate

2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 24530923) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID24530923
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H14N2O5S/c13-6-1-7-14-20(17,18)11-4-2-10(3-5-11)12(16)19-9-8-15/h2-5,14-15H,1,7-9H2
InChIKeyBHXWTDMDYCDPQN-UHFFFAOYSA-N
XLogP0.03
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 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

[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
(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-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[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
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378975
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate
CID 43056411

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate (CID 24530923) is 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate is N#CCCNS(=O)(=O)c1ccc(C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is BHXWTDMDYCDPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-6-1-7-14-20(17,18)11-4-2-10(3-5-11)12(16)19-9-8-15/h2-5,14-15H,1,7-9H2.
What are the key properties of 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate?
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 298.32 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 24530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).