2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile

C18H19N5O2S — CID 168607800

IUPAC2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)c(NC(C#N)=C(C#N)C#N)c2)C1
InChIInChI=1S/C18H19N5O2S/c1-13-4-3-7-23(12-13)15-5-6-18(26(2,24)25)16(8-15)22-17(11-21)14(9-19)10-20/h5-6,8,13,22H,3-4,7,12H2,1-2H3
InChIKeyRMHWEFXYTSFTPN-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.56
Rot. Bonds4

About 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile

2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607800) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607800
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)c(NC(C#N)=C(C#N)C#N)c2)C1
InChIInChI=1S/C18H19N5O2S/c1-13-4-3-7-23(12-13)15-5-6-18(26(2,24)25)16(8-15)22-17(11-21)14(9-19)10-20/h5-6,8,13,22H,3-4,7,12H2,1-2H3
InChIKeyRMHWEFXYTSFTPN-UHFFFAOYSA-N
XLogP2.56
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.56
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

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-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
CID 168543366
2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607037
1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
CID 168560047
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168609162
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
CID 17408554
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile (CID 168607800) is 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile is CC1CCCN(c2ccc(S(C)(=O)=O)c(NC(C#N)=C(C#N)C#N)c2)C1.
What is the InChIKey of 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is RMHWEFXYTSFTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-13-4-3-7-23(12-13)15-5-6-18(26(2,24)25)16(8-15)22-17(11-21)14(9-19)10-20/h5-6,8,13,22H,3-4,7,12H2,1-2H3.
What are the key properties of 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile?
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 369.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).