2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile

C17H20N4O2S — CID 168545574

IUPAC2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)C1
InChIInChI=1S/C17H20N4O2S/c1-13-7-14(2)12-21(11-13)24(22,23)17-5-3-16(4-6-17)20-10-15(8-18)9-19/h3-6,10,13-14,20H,7,11-12H2,1-2H3
InChIKeyGWMSZDWWEDJTIH-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.70
Rot. Bonds4

About 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile

2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile (PubChem CID 168545574) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
PubChem CID168545574
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)C1
InChIInChI=1S/C17H20N4O2S/c1-13-7-14(2)12-21(11-13)24(22,23)17-5-3-16(4-6-17)20-10-15(8-18)9-19/h3-6,10,13-14,20H,7,11-12H2,1-2H3
InChIKeyGWMSZDWWEDJTIH-UHFFFAOYSA-N
XLogP2.70
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168542499
2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
CID 168545575
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 17134961
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile (CID 168545574) is 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile is CC1CC(C)CN(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)C1.
What is the InChIKey of 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The InChIKey is GWMSZDWWEDJTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-13-7-14(2)12-21(11-13)24(22,23)17-5-3-16(4-6-17)20-10-15(8-18)9-19/h3-6,10,13-14,20H,7,11-12H2,1-2H3.
What are the key properties of 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile has a molecular weight of 344.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).