2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile

C16H16N6O2S — CID 168608403

IUPAC2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
SMILESCN1CCN(S(=O)(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C16H16N6O2S/c1-21-6-8-22(9-7-21)25(23,24)16-5-3-2-4-14(16)20-15(12-19)13(10-17)11-18/h2-5,20H,6-9H2,1H3
InChIKeyMXTMAMZRSQJYSV-UHFFFAOYSA-N
MW356.41 g/mol
LogP0.86
Rot. Bonds4

About 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile

2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608403) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608403
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
SMILESCN1CCN(S(=O)(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C16H16N6O2S/c1-21-6-8-22(9-7-21)25(23,24)16-5-3-2-4-14(16)20-15(12-19)13(10-17)11-18/h2-5,20H,6-9H2,1H3
InChIKeyMXTMAMZRSQJYSV-UHFFFAOYSA-N
XLogP0.86
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 62148456
N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168609371
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
5-chloro-N-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-4-amine
CID 141202772
N-ethyl-N-phenyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168610908
1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione
CID 168559379
2-[2-(2-oxo-1,3-oxazolidin-3-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609625
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
N-(2-ethylsulfonylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55612909
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile (CID 168608403) is 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile is CN1CCN(S(=O)(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is MXTMAMZRSQJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-21-6-8-22(9-7-21)25(23,24)16-5-3-2-4-14(16)20-15(12-19)13(10-17)11-18/h2-5,20H,6-9H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 356.41 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).