3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid

C13H14N2O4S — CID 77072853

IUPAC3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NS(=O)(=O)CC#N)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H14N2O4S/c1-10(15-20(18,19)8-7-14)12-4-2-3-11(9-12)5-6-13(16)17/h2-6,9-10,15H,8H2,1H3,(H,16,17)
InChIKeyZXSKAPTVOPKIGW-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.29
Rot. Bonds6

About 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 77072853) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID77072853
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NS(=O)(=O)CC#N)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H14N2O4S/c1-10(15-20(18,19)8-7-14)12-4-2-3-11(9-12)5-6-13(16)17/h2-6,9-10,15H,8H2,1H3,(H,16,17)
InChIKeyZXSKAPTVOPKIGW-UHFFFAOYSA-N
XLogP1.29
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid 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

3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid (CID 77072853) is 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid is CC(NS(=O)(=O)CC#N)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is ZXSKAPTVOPKIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-10(15-20(18,19)8-7-14)12-4-2-3-11(9-12)5-6-13(16)17/h2-6,9-10,15H,8H2,1H3,(H,16,17).
What are the key properties of 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77072853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).