2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid

C18H20N2O5S — CID 173012491

IUPAC2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid
SMILESCCC(Oc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(=NN)c1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-3-18(17(21)22,16(20-19)13-7-5-4-6-8-13)25-14-9-11-15(12-10-14)26(2,23)24/h4-12H,3,19H2,1-2H3,(H,21,22)
InChIKeyGNFKFMAKTGBTGQ-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.07
Rot. Bonds7

About 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid

2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid (PubChem CID 173012491) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid
PubChem CID173012491
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid
SMILESCCC(Oc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(=NN)c1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-3-18(17(21)22,16(20-19)13-7-5-4-6-8-13)25-14-9-11-15(12-10-14)26(2,23)24/h4-12H,3,19H2,1-2H3,(H,21,22)
InChIKeyGNFKFMAKTGBTGQ-UHFFFAOYSA-N
XLogP2.07
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid 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 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid?
The IUPAC name of 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid (CID 173012491) is 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid?
The canonical SMILES for 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid is CCC(Oc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(=NN)c1ccccc1.
What is the InChIKey of 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid?
The InChIKey is GNFKFMAKTGBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-3-18(17(21)22,16(20-19)13-7-5-4-6-8-13)25-14-9-11-15(12-10-14)26(2,23)24/h4-12H,3,19H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid?
2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid has a molecular weight of 376.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenoxy)-2-(C-phenylcarbonohydrazonoyl)butanoic acid is sourced from PubChem (CID 173012491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).