3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid

C13H17NO4S — CID 55028770

IUPAC3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H17NO4S/c1-2-14(10-8-13(15)16)19(17,18)11-9-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,15,16)/b11-9+
InChIKeyMJEPEXZGTOHNPM-PKNBQFBNSA-N
MW283.35 g/mol
LogP1.78
Rot. Bonds7

About 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid

3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid (PubChem CID 55028770) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
PubChem CID55028770
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H17NO4S/c1-2-14(10-8-13(15)16)19(17,18)11-9-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,15,16)/b11-9+
InChIKeyMJEPEXZGTOHNPM-PKNBQFBNSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic 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

(E)-N-ethyl-N-(3-hydroxypropyl)-2-phenylethenesulfonamide
CID 115755506
2-[(2-amino-2-oxoethyl)-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 107435617
2-[tert-butyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 19965196
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-phenylethenesulfonamide
CID 9301914
CID 161089433
CID 161089433
CID 159387083
CID 159387083
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
3-[ethyl(methylsulfonyl)amino]propanoic acid
CID 39239435
(E)-N-ethyl-N-(4-methylphenyl)-2-phenylethenesulfonamide
CID 13264624
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
2-[benzyl(2-phenylethenylsulfonyl)amino]-N-methyl-N-phenylacetamide
CID 3594949
ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate
CID 61022884

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid (CID 55028770) is 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
The InChIKey is MJEPEXZGTOHNPM-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-14(10-8-13(15)16)19(17,18)11-9-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,15,16)/b11-9+.
What are the key properties of 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid?
3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 55028770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).