(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid

C13H17NO4S — CID 2329631

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+
InChIKeyRDAJKOMQNAPTKQ-JXMROGBWSA-N
MW283.35 g/mol
LogP1.81
Rot. Bonds6

About (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 2329631) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID2329631
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+
InChIKeyRDAJKOMQNAPTKQ-JXMROGBWSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid (CID 2329631) is (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is RDAJKOMQNAPTKQ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(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-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 2329631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).