3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate

C14H21NO4S — CID 65095377

IUPAC3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
SMILESCCS(=O)(=O)CCCOC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H21NO4S/c1-2-20(17,18)11-3-10-19-14(16)9-6-12-4-7-13(15)8-5-12/h4-5,7-8H,2-3,6,9-11,15H2,1H3
InChIKeyUNKCVDCPLZBXDU-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.57
Rot. Bonds8

About 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate

3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate (PubChem CID 65095377) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Name3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
PubChem CID65095377
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
SMILESCCS(=O)(=O)CCCOC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H21NO4S/c1-2-20(17,18)11-3-10-19-14(16)9-6-12-4-7-13(15)8-5-12/h4-5,7-8H,2-3,6,9-11,15H2,1H3
InChIKeyUNKCVDCPLZBXDU-UHFFFAOYSA-N
XLogP1.57
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate 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

butyl 4-(4-aminophenyl)butanoate
CID 89374601
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
3-(2-methoxyethoxy)propyl 3-(4-aminophenyl)propanoate
CID 103403075
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
[3-(dimethylamino)-3-oxopropyl] 3-(4-aminophenyl)propanoate
CID 61316212
2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
CID 61316404
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
butyl 2-[(4-aminophenyl)methylsulfonyl]acetate
CID 82177656
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65397522
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate?
The IUPAC name of 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate (CID 65095377) is 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate.
What is the SMILES notation for 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate?
The canonical SMILES for 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate is CCS(=O)(=O)CCCOC(=O)CCc1ccc(N)cc1.
What is the InChIKey of 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate?
The InChIKey is UNKCVDCPLZBXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-2-20(17,18)11-3-10-19-14(16)9-6-12-4-7-13(15)8-5-12/h4-5,7-8H,2-3,6,9-11,15H2,1H3.
What are the key properties of 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate?
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate has a molecular weight of 299.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate is sourced from PubChem (CID 65095377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).