(E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid

C15H12N2O6S — CID 766929

IUPAC(E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O6S/c18-15(19)9-4-11-2-1-3-12(10-11)16-24(22,23)14-7-5-13(6-8-14)17(20)21/h1-10,16H,(H,18,19)/b9-4+
InChIKeyWSLSBRUFDZPPHF-RUDMXATFSA-N
MW348.34 g/mol
LogP2.49
Rot. Bonds6

About (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 766929) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID766929
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name(E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O6S/c18-15(19)9-4-11-2-1-3-12(10-11)16-24(22,23)14-7-5-13(6-8-14)17(20)21/h1-10,16H,(H,18,19)/b9-4+
InChIKeyWSLSBRUFDZPPHF-RUDMXATFSA-N
XLogP2.49
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic 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 (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 766929) is (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is WSLSBRUFDZPPHF-RUDMXATFSA-N. The full InChI is InChI=1S/C15H12N2O6S/c18-15(19)9-4-11-2-1-3-12(10-11)16-24(22,23)14-7-5-13(6-8-14)17(20)21/h1-10,16H,(H,18,19)/b9-4+.
What are the key properties of (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 348.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-nitrophenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 766929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).