benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)

C31H29N7NiO4S2 — CID 139078343

IUPACbenzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)
SMILESC/C(=N\[N-]S(=O)(=O)c1ccccc1)c1cccc(/C(C)=N/[N-]S(=O)(=O)c2ccccc2)n1.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C21H19N5O4S2.2C5H5N.Ni/c1-16(23-25-31(27,28)18-10-5-3-6-11-18)20-14-9-15-21(22-20)17(2)24-26-32(29,30)19-12-7-4-8-13-19;2*1-2-4-6-5-3-1;/h3-15H,1-2H3;2*1-5H;/q-2;;;+2/b23-16+,24-17+;;;
InChIKeyGYOQUFAPBIYGNT-XOQPICDKSA-N
MW686.45 g/mol
LogP6.22
Rot. Bonds8

About benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)

benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine) (PubChem CID 139078343) has the molecular formula C31H29N7NiO4S2 and a molecular weight of 686.45 g/mol. Its IUPAC name is benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine).

Molecular Properties

Compound Namebenzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)
PubChem CID139078343
Molecular FormulaC31H29N7NiO4S2
Molecular Weight686.45 g/mol
Exact Mass685.11
IUPAC Namebenzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)
SMILESC/C(=N\[N-]S(=O)(=O)c1ccccc1)c1cccc(/C(C)=N/[N-]S(=O)(=O)c2ccccc2)n1.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C21H19N5O4S2.2C5H5N.Ni/c1-16(23-25-31(27,28)18-10-5-3-6-11-18)20-14-9-15-21(22-20)17(2)24-26-32(29,30)19-12-7-4-8-13-19;2*1-2-4-6-5-3-1;/h3-15H,1-2H3;2*1-5H;/q-2;;;+2/b23-16+,24-17+;;;
InChIKeyGYOQUFAPBIYGNT-XOQPICDKSA-N
XLogP6.22
TPSA159.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.45
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 2738468
4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 101153832
Bis(mu-pyridine-1-carbaldehyde azine-kappa^2^N,N':kappa^2^N'',N''')disilver(I) bis(methanesulfonate)
CID 139072934
Bis(mu-pyridine-1-carbaldehyde azine-kappa^2^N,N':kappaN'')disilver(I) bis(p-toluenesulfonate)
CID 139072936
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]zinc(II) dihydrate
CID 139075247
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]cadmium(II) dihydrate
CID 139075561
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato]-kappa^3^N,N',O;kappa^2^N,N'-copper(II)
CID 139077452
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]cobalt(II) dihydrate
CID 139077789
Dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate
CID 139176968
Tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)
CID 139253788
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-\ kappa^3^N,N',O]manganese(II) dihydrate
CID 168309719
Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-kappa^2^N,N'}nickel(II) tetrahydrate
CID 168310210

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)?
The IUPAC name of benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine) (CID 139078343) is benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine).
What is the SMILES notation for benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)?
The canonical SMILES for benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine) is C/C(=N\[N-]S(=O)(=O)c1ccccc1)c1cccc(/C(C)=N/[N-]S(=O)(=O)c2ccccc2)n1.[Ni+2].c1ccncc1.c1ccncc1.
What is the InChIKey of benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)?
The InChIKey is GYOQUFAPBIYGNT-XOQPICDKSA-N. The full InChI is InChI=1S/C21H19N5O4S2.2C5H5N.Ni/c1-16(23-25-31(27,28)18-10-5-3-6-11-18)20-14-9-15-21(22-20)17(2)24-26-32(29,30)19-12-7-4-8-13-19;2*1-2-4-6-5-3-1;/h3-15H,1-2H3;2*1-5H;/q-2;;;+2/b23-16+,24-17+;;;.
What are the key properties of benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine)?
benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine) has a molecular weight of 686.45 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[(E)-1-[6-[(E)-N-(benzenesulfonylazanidyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]azanide;nickel(2+);bis(pyridine) is sourced from PubChem (CID 139078343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).