2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile

C17H20N4O2S — CID 168542499

IUPAC2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C17H20N4O2S/c1-13-4-3-5-14(2)21(13)24(22,23)17-8-6-16(7-9-17)20-12-15(10-18)11-19/h6-9,12-14,20H,3-5H2,1-2H3
InChIKeyQOODMPITPXVLSN-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.98
Rot. Bonds4

About 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile

2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile (PubChem CID 168542499) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
PubChem CID168542499
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C17H20N4O2S/c1-13-4-3-5-14(2)21(13)24(22,23)17-8-6-16(7-9-17)20-12-15(10-18)11-19/h6-9,12-14,20H,3-5H2,1-2H3
InChIKeyQOODMPITPXVLSN-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168545574
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
4-cyano-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 42998815
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
N-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanesulfonamide
CID 27519574
2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
CID 168545575
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392
1-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
(2R,6R)-1-(4-iodophenyl)sulfonyl-2,6-dimethylpiperidine
CID 1235136

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile (CID 168542499) is 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile is CC1CCCC(C)N1S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The InChIKey is QOODMPITPXVLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-13-4-3-5-14(2)21(13)24(22,23)17-8-6-16(7-9-17)20-12-15(10-18)11-19/h6-9,12-14,20H,3-5H2,1-2H3.
What are the key properties of 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile has a molecular weight of 344.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).