3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid

C14H16N2O4S — CID 76910565

IUPAC3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-2-16(10-4-9-15)21(19,20)13-6-3-5-12(11-13)7-8-14(17)18/h3,5-8,11H,2,4,10H2,1H3,(H,17,18)
InChIKeyYPODKAASDDXMCB-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.71
Rot. Bonds7

About 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76910565) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76910565
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-2-16(10-4-9-15)21(19,20)13-6-3-5-12(11-13)7-8-14(17)18/h3,5-8,11H,2,4,10H2,1H3,(H,17,18)
InChIKeyYPODKAASDDXMCB-UHFFFAOYSA-N
XLogP1.71
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76996682
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76910565) is 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid is CCN(CCC#N)S(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is YPODKAASDDXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-16(10-4-9-15)21(19,20)13-6-3-5-12(11-13)7-8-14(17)18/h3,5-8,11H,2,4,10H2,1H3,(H,17,18).
What are the key properties of 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76910565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).