3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid

C12H16N2O5S — CID 81470671

IUPAC3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)N1CCCC(O)C1
InChIInChI=1S/C12H16N2O5S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)14-5-1-2-9(15)7-14/h3-4,6,9,15H,1-2,5,7,13H2,(H,16,17)
InChIKeyMHAYXFMYCVQPPZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.11
Rot. Bonds3

About 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid

3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 81470671) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
PubChem CID81470671
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1S(=O)(=O)N1CCCC(O)C1
InChIInChI=1S/C12H16N2O5S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)14-5-1-2-9(15)7-14/h3-4,6,9,15H,1-2,5,7,13H2,(H,16,17)
InChIKeyMHAYXFMYCVQPPZ-UHFFFAOYSA-N
XLogP0.11
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic 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 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid (CID 81470671) is 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid is Nc1cc(C(=O)O)ccc1S(=O)(=O)N1CCCC(O)C1.
What is the InChIKey of 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is MHAYXFMYCVQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)14-5-1-2-9(15)7-14/h3-4,6,9,15H,1-2,5,7,13H2,(H,16,17).
What are the key properties of 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 81470671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).