2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile

C17H20N4O2S — CID 168544220

IUPAC2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
SMILESCS(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1N1CCCCCC1
InChIInChI=1S/C17H20N4O2S/c1-24(22,23)17-7-6-15(20-13-14(11-18)12-19)10-16(17)21-8-4-2-3-5-9-21/h6-7,10,13,20H,2-5,8-9H2,1H3
InChIKeyDRPCLZUVDDIPDT-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.81
Rot. Bonds4

About 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile

2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile (PubChem CID 168544220) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
PubChem CID168544220
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
SMILESCS(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1N1CCCCCC1
InChIInChI=1S/C17H20N4O2S/c1-24(22,23)17-7-6-15(20-13-14(11-18)12-19)10-16(17)21-8-4-2-3-5-9-21/h6-7,10,13,20H,2-5,8-9H2,1H3
InChIKeyDRPCLZUVDDIPDT-UHFFFAOYSA-N
XLogP2.81
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.81
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

2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
CID 168594715
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
1-(5-tert-butyl-2-methylsulfonylphenyl)piperidine
CID 166005479
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile (CID 168544220) is 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile is CS(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1N1CCCCCC1.
What is the InChIKey of 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile?
The InChIKey is DRPCLZUVDDIPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-24(22,23)17-7-6-15(20-13-14(11-18)12-19)10-16(17)21-8-4-2-3-5-9-21/h6-7,10,13,20H,2-5,8-9H2,1H3.
What are the key properties of 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile?
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile has a molecular weight of 344.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).