sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate

C15H14NNaO4S — CID 24838858

IUPACsodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate
SMILESNc1ccc(S(=O)(=O)C(CC(=O)[O-])c2ccccc2)cc1.[Na+]
InChIInChI=1S/C15H15NO4S.Na/c16-12-6-8-13(9-7-12)21(19,20)14(10-15(17)18)11-4-2-1-3-5-11;/h1-9,14H,10,16H2,(H,17,18);/q;+1/p-1
InChIKeyTXEQISZXBFRBTH-UHFFFAOYSA-M
MW327.34 g/mol
LogP-2.07
Rot. Bonds5

About sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate

sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate (PubChem CID 24838858) has the molecular formula C15H14NNaO4S and a molecular weight of 327.34 g/mol. Its IUPAC name is sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Namesodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate
PubChem CID24838858
Molecular FormulaC15H14NNaO4S
Molecular Weight327.34 g/mol
Exact Mass327.05
IUPAC Namesodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate
SMILESNc1ccc(S(=O)(=O)C(CC(=O)[O-])c2ccccc2)cc1.[Na+]
InChIInChI=1S/C15H15NO4S.Na/c16-12-6-8-13(9-7-12)21(19,20)14(10-15(17)18)11-4-2-1-3-5-11;/h1-9,14H,10,16H2,(H,17,18);/q;+1/p-1
InChIKeyTXEQISZXBFRBTH-UHFFFAOYSA-M
XLogP-2.07
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate?
The IUPAC name of sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate (CID 24838858) is sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate.
What is the SMILES notation for sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate?
The canonical SMILES for sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate is Nc1ccc(S(=O)(=O)C(CC(=O)[O-])c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate?
The InChIKey is TXEQISZXBFRBTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO4S.Na/c16-12-6-8-13(9-7-12)21(19,20)14(10-15(17)18)11-4-2-1-3-5-11;/h1-9,14H,10,16H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate?
sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate has a molecular weight of 327.34 g/mol, XLogP of -2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-aminophenyl)sulfonyl-3-phenylpropanoate is sourced from PubChem (CID 24838858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).