3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid

C14H19NO4S — CID 82326536

IUPAC3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-10-15(11-9-14(16)17)20(18,19)13-7-5-12(4-2)6-8-13/h3,5-8H,1,4,9-11H2,2H3,(H,16,17)
InChIKeyVTIBTAYOEVHMQP-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.90
Rot. Bonds8

About 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid

3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid (PubChem CID 82326536) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
PubChem CID82326536
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-10-15(11-9-14(16)17)20(18,19)13-7-5-12(4-2)6-8-13/h3,5-8H,1,4,9-11H2,2H3,(H,16,17)
InChIKeyVTIBTAYOEVHMQP-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]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

2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 142963917
N-[4-[benzyl(prop-2-enyl)sulfamoyl]phenyl]acetamide
CID 7919284
4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
CID 113248044
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61007490
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid (CID 82326536) is 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
The InChIKey is VTIBTAYOEVHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-10-15(11-9-14(16)17)20(18,19)13-7-5-12(4-2)6-8-13/h3,5-8H,1,4,9-11H2,2H3,(H,16,17).
What are the key properties of 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82326536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).