3-[(4-methylphenyl)sulfonylamino]butanoic acid

C11H15NO4S — CID 14203172

IUPAC3-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-8-3-5-10(6-4-8)17(15,16)12-9(2)7-11(13)14/h3-6,9,12H,7H2,1-2H3,(H,13,14)
InChIKeySHZUISPACWAMTB-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.14
Rot. Bonds5

About 3-[(4-methylphenyl)sulfonylamino]butanoic acid

3-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 14203172) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID14203172
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-8-3-5-10(6-4-8)17(15,16)12-9(2)7-11(13)14/h3-6,9,12H,7H2,1-2H3,(H,13,14)
InChIKeySHZUISPACWAMTB-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 3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 14203172) is 3-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is SHZUISPACWAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8-3-5-10(6-4-8)17(15,16)12-9(2)7-11(13)14/h3-6,9,12H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]butanoic acid?
3-[(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 3-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 14203172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).