3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid

C14H21NO5S — CID 61010738

IUPAC3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC)CCC(=O)O)cc1C
InChIInChI=1S/C14H21NO5S/c1-4-15(9-8-14(16)17)21(18,19)12-6-7-13(20-5-2)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyCAYNMZRRYGNFFC-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.88
Rot. Bonds8

About 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid

3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid (PubChem CID 61010738) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
PubChem CID61010738
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N(CC)CCC(=O)O)cc1C
InChIInChI=1S/C14H21NO5S/c1-4-15(9-8-14(16)17)21(18,19)12-6-7-13(20-5-2)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyCAYNMZRRYGNFFC-UHFFFAOYSA-N
XLogP1.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
N-(2,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373249
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
N-(4-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373266
N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 100797034
N-(2,4-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373387
N-(2,5-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 28548744
N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373402
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2,5-dimethylthiophene-3-carboxamide
CID 55384187
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-(methylamino)acetamide
CID 119683526

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid (CID 61010738) is 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid is CCOc1ccc(S(=O)(=O)N(CC)CCC(=O)O)cc1C.
What is the InChIKey of 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid?
The InChIKey is CAYNMZRRYGNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-15(9-8-14(16)17)21(18,19)12-6-7-13(20-5-2)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid?
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid is sourced from PubChem (CID 61010738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).