2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile

C22H20N6O2S — CID 168543700

IUPAC2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H20N6O2S/c23-13-16(14-24)15-25-18-5-7-19(8-6-18)31(29,30)28-11-9-17(10-12-28)22-26-20-3-1-2-4-21(20)27-22/h1-8,15,17,25H,9-12H2,(H,26,27)
InChIKeyHBUCQZHEEHDXPU-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.47
Rot. Bonds5

About 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile

2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile (PubChem CID 168543700) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
PubChem CID168543700
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H20N6O2S/c23-13-16(14-24)15-25-18-5-7-19(8-6-18)31(29,30)28-11-9-17(10-12-28)22-26-20-3-1-2-4-21(20)27-22/h1-8,15,17,25H,9-12H2,(H,26,27)
InChIKeyHBUCQZHEEHDXPU-UHFFFAOYSA-N
XLogP3.47
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-fluorobenzamide
CID 16802929
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 18575340
3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558882
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide
CID 121038062
[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 3223538
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
CID 168545575
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 3689763
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 29043662
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-(2-methylphenoxy)acetamide
CID 29043701

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile (CID 168543700) is 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile?
The InChIKey is HBUCQZHEEHDXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c23-13-16(14-24)15-25-18-5-7-19(8-6-18)31(29,30)28-11-9-17(10-12-28)22-26-20-3-1-2-4-21(20)27-22/h1-8,15,17,25H,9-12H2,(H,26,27).
What are the key properties of 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile?
2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile has a molecular weight of 432.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).