Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate

C11H15NO4S — CID 16122582

IUPACethyl 3-(4-sulfamoylphenyl)propanoate
SMILESCCOC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N
InChIInChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
InChIKeyOJBJALUJMRMNIR-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.30
Rot. Bonds6

About Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate (PubChem CID 16122582) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl 3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound NameEthyl 3-[4-(aminosulfonyl)phenyl]propanoate
PubChem CID16122582
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Nameethyl 3-(4-sulfamoylphenyl)propanoate
SMILESCCOC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N
InChIInChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
InChIKeyOJBJALUJMRMNIR-UHFFFAOYSA-N
XLogP1.30
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity339

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
2-Propyl-pentanoic acid 4-sulfamoyl-benzyl ester
CID 10881548
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
3-[4-(ethylsulfamoyl)phenyl]propanoic Acid
CID 2223404
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 4-sulfamoyl-benzyl ester
CID 10817828
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10841917
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Ethyl 4-sulfamoylbenzoate
CID 226554
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
2-[4-(Dimethylsulfamoyl)phenyl]acetic acid
CID 21962897

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate?
The IUPAC name of Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate (CID 16122582) is ethyl 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate?
The canonical SMILES for Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate is CCOC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N.
What is the InChIKey of Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate?
The InChIKey is OJBJALUJMRMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15).
What are the key properties of Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate?
Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate has a molecular weight of 257.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate is sourced from PubChem (CID 16122582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).