N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride

C12H12ClN3O2S — CID 20843106

IUPACN-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(N/N=C/c1ccncc1)c1ccccc1
InChIInChI=1S/C12H11N3O2S.ClH/c16-18(17,12-4-2-1-3-5-12)15-14-10-11-6-8-13-9-7-11;/h1-10,15H;1H/b14-10+;
InChIKeyXUWLGAWTWKOOLU-KMZJGFRYSA-N
MW297.77 g/mol
LogP1.82
Rot. Bonds4

About N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride

N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride (PubChem CID 20843106) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride
PubChem CID20843106
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC NameN-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(N/N=C/c1ccncc1)c1ccccc1
InChIInChI=1S/C12H11N3O2S.ClH/c16-18(17,12-4-2-1-3-5-12)15-14-10-11-6-8-13-9-7-11;/h1-10,15H;1H/b14-10+;
InChIKeyXUWLGAWTWKOOLU-KMZJGFRYSA-N
XLogP1.82
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride (CID 20843106) is N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(N/N=C/c1ccncc1)c1ccccc1.
What is the InChIKey of N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride?
The InChIKey is XUWLGAWTWKOOLU-KMZJGFRYSA-N. The full InChI is InChI=1S/C12H11N3O2S.ClH/c16-18(17,12-4-2-1-3-5-12)15-14-10-11-6-8-13-9-7-11;/h1-10,15H;1H/b14-10+;.
What are the key properties of N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride?
N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride has a molecular weight of 297.77 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 20843106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).