(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid

C13H17NO4S — CID 109375261

IUPAC(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCN(CC)S(=O)(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-7-5-6-11(10-12)8-9-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b9-8+
InChIKeyVBVVXGBBOBWAHE-CMDGGOBGSA-N
MW283.35 g/mol
LogP1.81
Rot. Bonds6

About (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 109375261) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID109375261
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCN(CC)S(=O)(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-7-5-6-11(10-12)8-9-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b9-8+
InChIKeyVBVVXGBBOBWAHE-CMDGGOBGSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565
3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76996682
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76936994
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid (CID 109375261) is (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid is CCN(CC)S(=O)(=O)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is VBVVXGBBOBWAHE-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-7-5-6-11(10-12)8-9-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b9-8+.
What are the key properties of (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).