2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile

C14H15N5O2S — CID 168545575

IUPAC2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C14H15N5O2S/c15-9-12(10-16)11-18-13-1-3-14(4-2-13)22(20,21)19-7-5-17-6-8-19/h1-4,11,17-18H,5-8H2
InChIKeyLUBGCAUYPKUWMI-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.62
Rot. Bonds4

About 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile

2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile (PubChem CID 168545575) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
PubChem CID168545575
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C14H15N5O2S/c15-9-12(10-16)11-18-13-1-3-14(4-2-13)22(20,21)19-7-5-17-6-8-19/h1-4,11,17-18H,5-8H2
InChIKeyLUBGCAUYPKUWMI-UHFFFAOYSA-N
XLogP0.62
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.62
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

2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 17134961
2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
CID 168543700
2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168542499
(4-piperazin-1-ylsulfonylphenyl)thiourea
CID 169360083
2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544486
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
2,2,2-trifluoro-N-(4-piperazin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 122528792
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
N-cyclopropyl-4-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961776

Frequently Asked Questions

What is the IUPAC name of 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile (CID 168545575) is 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile?
The InChIKey is LUBGCAUYPKUWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c15-9-12(10-16)11-18-13-1-3-14(4-2-13)22(20,21)19-7-5-17-6-8-19/h1-4,11,17-18H,5-8H2.
What are the key properties of 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile?
2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile has a molecular weight of 317.37 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).