2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile

C19H24N4O2S — CID 168543366

IUPAC2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
SMILESCC1CCCN(c2ccc(S(=O)(=O)C(C)C)c(NC=C(C#N)C#N)c2)C1
InChIInChI=1S/C19H24N4O2S/c1-14(2)26(24,25)19-7-6-17(23-8-4-5-15(3)13-23)9-18(19)22-12-16(10-20)11-21/h6-7,9,12,14-15,22H,4-5,8,13H2,1-3H3
InChIKeyPLGONPJEROUMNK-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.45
Rot. Bonds5

About 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile

2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile (PubChem CID 168543366) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
PubChem CID168543366
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
SMILESCC1CCCN(c2ccc(S(=O)(=O)C(C)C)c(NC=C(C#N)C#N)c2)C1
InChIInChI=1S/C19H24N4O2S/c1-14(2)26(24,25)19-7-6-17(23-8-4-5-15(3)13-23)9-18(19)22-12-16(10-20)11-21/h6-7,9,12,14-15,22H,4-5,8,13H2,1-3H3
InChIKeyPLGONPJEROUMNK-UHFFFAOYSA-N
XLogP3.45
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343936
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168607800
2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide
CID 168522277
N-(5-morpholin-4-yl-2-propan-2-ylsulfonylphenyl)formamide
CID 168652539
2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539671
1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
CID 168560047
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 100822017
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile (CID 168543366) is 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile is CC1CCCN(c2ccc(S(=O)(=O)C(C)C)c(NC=C(C#N)C#N)c2)C1.
What is the InChIKey of 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile?
The InChIKey is PLGONPJEROUMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-14(2)26(24,25)19-7-6-17(23-8-4-5-15(3)13-23)9-18(19)22-12-16(10-20)11-21/h6-7,9,12,14-15,22H,4-5,8,13H2,1-3H3.
What are the key properties of 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile?
2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile has a molecular weight of 372.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).