2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid

C14H12N2O6S — CID 500046

IUPAC2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid
SMILESO=C(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(18)13(10-4-2-1-3-5-10)15-23(21,22)12-8-6-11(7-9-12)16(19)20/h1-9,13,15H,(H,17,18)
InChIKeyVMUUBYKWPNNGRO-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.70
Rot. Bonds6

About 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid

2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid (PubChem CID 500046) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid
PubChem CID500046
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid
SMILESO=C(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(18)13(10-4-2-1-3-5-10)15-23(21,22)12-8-6-11(7-9-12)16(19)20/h1-9,13,15H,(H,17,18)
InChIKeyVMUUBYKWPNNGRO-UHFFFAOYSA-N
XLogP1.70
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.70
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-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid (CID 500046) is 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid is O=C(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid?
The InChIKey is VMUUBYKWPNNGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-14(18)13(10-4-2-1-3-5-10)15-23(21,22)12-8-6-11(7-9-12)16(19)20/h1-9,13,15H,(H,17,18).
What are the key properties of 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid?
2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid has a molecular weight of 336.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 500046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).