2-[(4-methylphenyl)sulfonylamino]butanoic acid

C11H15NO4S — CID 3242104

IUPAC2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)
InChIKeyOCFPTFVQZWHPPH-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.14
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylamino]butanoic acid

2-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 3242104) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID3242104
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)
InChIKeyOCFPTFVQZWHPPH-UHFFFAOYSA-N
XLogP1.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 3242104) is 2-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is OCFPTFVQZWHPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]butanoic acid?
2-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 3242104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).