2-propylsulfonylethyl 3-(3-aminophenyl)propanoate

C14H21NO4S — CID 106728850

IUPAC2-propylsulfonylethyl 3-(3-aminophenyl)propanoate
SMILESCCCS(=O)(=O)CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H21NO4S/c1-2-9-20(17,18)10-8-19-14(16)7-6-12-4-3-5-13(15)11-12/h3-5,11H,2,6-10,15H2,1H3
InChIKeyJYGPEJYFUDPBIG-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.57
Rot. Bonds8

About 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate

2-propylsulfonylethyl 3-(3-aminophenyl)propanoate (PubChem CID 106728850) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name2-propylsulfonylethyl 3-(3-aminophenyl)propanoate
PubChem CID106728850
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-propylsulfonylethyl 3-(3-aminophenyl)propanoate
SMILESCCCS(=O)(=O)CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H21NO4S/c1-2-9-20(17,18)10-8-19-14(16)7-6-12-4-3-5-13(15)11-12/h3-5,11H,2,6-10,15H2,1H3
InChIKeyJYGPEJYFUDPBIG-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-[(2-ethylphenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11551786
Ethyl 3-(3-Aminophenyl)propionate
CID 82314
Ethyl 7-(3-aminophenyl)heptanoate
CID 10083417
Ethyl 3-(4-(trifluoromethanesulfonamido)phenyl)propionate
CID 22067198
Ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate
CID 22751596
Ethyl 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]propanoate
CID 58873259
Ethyl 2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanoate
CID 58873606
Methyl 3-(3-fluoro-4-methanesulfonylaminophenyl)propionate
CID 59684482
Methylsulfonyl 5-(3-amino-2,5-difluorophenyl)pentanoate
CID 60058319
Methyl 3-cyclopropyl-2-[(4-fluoro-3-methylphenyl)sulfamoyl]butanoate
CID 145786538
Tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 149444650
beta-Sulfanilylhydrocinnamic acid sodium salt
CID 24838858

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate?
The IUPAC name of 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate (CID 106728850) is 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate is CCCS(=O)(=O)CCOC(=O)CCc1cccc(N)c1.
What is the InChIKey of 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate?
The InChIKey is JYGPEJYFUDPBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-2-9-20(17,18)10-8-19-14(16)7-6-12-4-3-5-13(15)11-12/h3-5,11H,2,6-10,15H2,1H3.
What are the key properties of 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate?
2-propylsulfonylethyl 3-(3-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 2-propylsulfonylethyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 106728850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).