2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid

C12H17NO4S — CID 4110219

IUPAC2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCN(C(C)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)
InChIKeyYYBAEXILLYPUQV-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.48
Rot. Bonds5

About 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid

2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 4110219) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID4110219
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCN(C(C)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15)
InChIKeyYYBAEXILLYPUQV-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 4110219) is 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid is CCN(C(C)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is YYBAEXILLYPUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(10(3)12(14)15)18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid?
2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 4110219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).