sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile

C15H10N3NaO2S — CID 10018832

IUPACsodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile
SMILESN#C[C-](C#N)N1C=CC(=CS(=O)(=O)c2ccccc2)C=C1.[Na+]
InChIInChI=1S/C15H10N3O2S.Na/c16-10-14(11-17)18-8-6-13(7-9-18)12-21(19,20)15-4-2-1-3-5-15;/h1-9,12H;/q-1;+1
InChIKeyIZQFIIKKRULZON-UHFFFAOYSA-N
MW319.32 g/mol
LogP-0.73
Rot. Bonds3

About sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile

sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile (PubChem CID 10018832) has the molecular formula C15H10N3NaO2S and a molecular weight of 319.32 g/mol. Its IUPAC name is sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile.

Molecular Properties

Compound Namesodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile
PubChem CID10018832
Molecular FormulaC15H10N3NaO2S
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC Namesodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile
SMILESN#C[C-](C#N)N1C=CC(=CS(=O)(=O)c2ccccc2)C=C1.[Na+]
InChIInChI=1S/C15H10N3O2S.Na/c16-10-14(11-17)18-8-6-13(7-9-18)12-21(19,20)15-4-2-1-3-5-15;/h1-9,12H;/q-1;+1
InChIKeyIZQFIIKKRULZON-UHFFFAOYSA-N
XLogP-0.73
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one
CID 131848252
1-methyl-4-[(4-methylphenyl)sulfonylmethylidene]pyridine
CID 71348390
2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile
CID 15967400
sodium;benzenesulfonate;hydrate
CID 23670746
(5E)-5-(benzenesulfonylmethylidene)-2H-1,2,4-triazine
CID 134891737
5-(benzenesulfonylmethylidene)-2H-1,2,4-triazine
CID 71416283
(113C)ethenylsulfonylbenzene
CID 66995821
2-(benzenesulfonylmethylidene)-1,3-dihydrobenzimidazole
CID 70620284
2-(benzenesulfonyl)ethenimine
CID 15530554
benzenesulfonylbenzene;formonitrile
CID 174749173
benzenesulfonic acid;manganese
CID 87184776
disodium;benzenesulfonic acid;sulfate
CID 159561788

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile?
The IUPAC name of sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile (CID 10018832) is sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile.
What is the SMILES notation for sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile?
The canonical SMILES for sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile is N#C[C-](C#N)N1C=CC(=CS(=O)(=O)c2ccccc2)C=C1.[Na+].
What is the InChIKey of sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile?
The InChIKey is IZQFIIKKRULZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3O2S.Na/c16-10-14(11-17)18-8-6-13(7-9-18)12-21(19,20)15-4-2-1-3-5-15;/h1-9,12H;/q-1;+1.
What are the key properties of sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile?
sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile has a molecular weight of 319.32 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile is sourced from PubChem (CID 10018832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).