2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile

C17H17N5O2S — CID 168609162

IUPAC2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(C#N)=C(C#N)C#N)cc2)C1
InChIInChI=1S/C17H17N5O2S/c1-13-3-2-8-22(12-13)25(23,24)16-6-4-15(5-7-16)21-17(11-20)14(9-18)10-19/h4-7,13,21H,2-3,8,12H2,1H3
InChIKeyKVUHWABLRLXITH-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile

2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609162) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609162
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(C#N)=C(C#N)C#N)cc2)C1
InChIInChI=1S/C17H17N5O2S/c1-13-3-2-8-22(12-13)25(23,24)16-6-4-15(5-7-16)21-17(11-20)14(9-18)10-19/h4-7,13,21H,2-3,8,12H2,1H3
InChIKeyKVUHWABLRLXITH-UHFFFAOYSA-N
XLogP2.34
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16547474
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
1-N,1-N-dimethyl-4-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperidine-1,4-dicarboxamide
CID 94858116
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 7116551
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile (CID 168609162) is 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile is CC1CCCN(S(=O)(=O)c2ccc(NC(C#N)=C(C#N)C#N)cc2)C1.
What is the InChIKey of 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is KVUHWABLRLXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-13-3-2-8-22(12-13)25(23,24)16-6-4-15(5-7-16)21-17(11-20)14(9-18)10-19/h4-7,13,21H,2-3,8,12H2,1H3.
What are the key properties of 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile?
2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 355.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).