2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile

C17H17N5O3S — CID 168608663

IUPAC2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C17H17N5O3S/c1-25-17-6-5-14(26(23,24)22-7-3-2-4-8-22)9-15(17)21-16(12-20)13(10-18)11-19/h5-6,9,21H,2-4,7-8H2,1H3
InChIKeyOQIBVOFPFZSVJP-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.11
Rot. Bonds5

About 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile

2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168608663) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168608663
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C17H17N5O3S/c1-25-17-6-5-14(26(23,24)22-7-3-2-4-8-22)9-15(17)21-16(12-20)13(10-18)11-19/h5-6,9,21H,2-4,7-8H2,1H3
InChIKeyOQIBVOFPFZSVJP-UHFFFAOYSA-N
XLogP2.11
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.11
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

2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methylpiperidine-4-carboxamide
CID 99970714
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile (CID 168608663) is 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is OQIBVOFPFZSVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-25-17-6-5-14(26(23,24)22-7-3-2-4-8-22)9-15(17)21-16(12-20)13(10-18)11-19/h5-6,9,21H,2-4,7-8H2,1H3.
What are the key properties of 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile?
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 371.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).