(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal

C15H13NO3S — CID 90215856

IUPAC(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal
SMILESN/C=C(/C=O)c1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO3S/c16-10-12(11-17)14-8-4-5-9-15(14)20(18,19)13-6-2-1-3-7-13/h1-11H,16H2/b12-10-
InChIKeyPJEGPLBELWHPAQ-BENRWUELSA-N
MW287.34 g/mol
LogP2.02
Rot. Bonds4

About (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal

(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal (PubChem CID 90215856) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal
PubChem CID90215856
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal
SMILESN/C=C(/C=O)c1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO3S/c16-10-12(11-17)14-8-4-5-9-15(14)20(18,19)13-6-2-1-3-7-13/h1-11H,16H2/b12-10-
InChIKeyPJEGPLBELWHPAQ-BENRWUELSA-N
XLogP2.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal?
The IUPAC name of (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal (CID 90215856) is (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal is N/C=C(/C=O)c1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal?
The InChIKey is PJEGPLBELWHPAQ-BENRWUELSA-N. The full InChI is InChI=1S/C15H13NO3S/c16-10-12(11-17)14-8-4-5-9-15(14)20(18,19)13-6-2-1-3-7-13/h1-11H,16H2/b12-10-.
What are the key properties of (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal?
(E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal has a molecular weight of 287.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-(benzenesulfonyl)phenyl]prop-2-enal is sourced from PubChem (CID 90215856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).