2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid

C15H14N2O6S — CID 2747354

IUPAC2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14N2O6S/c18-15(19)14(10-11-6-8-12(9-7-11)17(20)21)16-24(22,23)13-4-2-1-3-5-13/h1-9,14,16H,10H2,(H,18,19)
InChIKeyDHZPEUPCOWNYIS-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.57
Rot. Bonds7

About 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid

2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid (PubChem CID 2747354) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
PubChem CID2747354
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14N2O6S/c18-15(19)14(10-11-6-8-12(9-7-11)17(20)21)16-24(22,23)13-4-2-1-3-5-13/h1-9,14,16H,10H2,(H,18,19)
InChIKeyDHZPEUPCOWNYIS-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid (CID 2747354) is 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is DHZPEUPCOWNYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-15(19)14(10-11-6-8-12(9-7-11)17(20)21)16-24(22,23)13-4-2-1-3-5-13/h1-9,14,16H,10H2,(H,18,19).
What are the key properties of 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid?
2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 350.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 2747354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).