(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid

C13H17NO4S — CID 109375021

IUPAC(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)NC(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-3-19(17,18)14-10(2)12-7-4-11(5-8-12)6-9-13(15)16/h4-10,14H,3H2,1-2H3,(H,15,16)/b9-6+
InChIKeyQQQLEMJPCNWZIP-RMKNXTFCSA-N
MW283.35 g/mol
LogP1.78
Rot. Bonds6

About (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 109375021) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID109375021
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)NC(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-3-19(17,18)14-10(2)12-7-4-11(5-8-12)6-9-13(15)16/h4-10,14H,3H2,1-2H3,(H,15,16)/b9-6+
InChIKeyQQQLEMJPCNWZIP-RMKNXTFCSA-N
XLogP1.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[1-(ethylsulfonylamino)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-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 114812640
3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
N-[1-(4-propan-2-ylphenyl)ethyl]ethanesulfonamide
CID 22201177
N-[(1S)-1-(4-methylphenyl)ethyl]ethanesulfonamide
CID 81355389
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid (CID 109375021) is (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid is CCS(=O)(=O)NC(C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is QQQLEMJPCNWZIP-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-19(17,18)14-10(2)12-7-4-11(5-8-12)6-9-13(15)16/h4-10,14H,3H2,1-2H3,(H,15,16)/b9-6+.
What are the key properties of (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).