3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

C15H14N2O6S — CID 2862632

IUPAC3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H14N2O6S/c18-15(19)10-14(11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)
InChIKeyNDBROMODXPTBHM-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.09
Rot. Bonds7

About 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 2862632) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID2862632
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H14N2O6S/c18-15(19)10-14(11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)
InChIKeyNDBROMODXPTBHM-UHFFFAOYSA-N
XLogP2.09
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic 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-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 2862632) is 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is NDBROMODXPTBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-15(19)10-14(11-5-2-1-3-6-11)16-24(22,23)13-8-4-7-12(9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19).
What are the key properties of 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 350.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 2862632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).