2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide

C11H17N3O4S — CID 90592698

IUPAC2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C11H17N3O4S/c1-13-10(15)8-19(17,18)9-3-6-14(7-4-9)11(16)2-5-12/h9H,2-4,6-8H2,1H3,(H,13,15)
InChIKeyLIJWMBJKVQUGAK-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.95
Rot. Bonds4

About 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide

2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide (PubChem CID 90592698) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide
PubChem CID90592698
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C11H17N3O4S/c1-13-10(15)8-19(17,18)9-3-6-14(7-4-9)11(16)2-5-12/h9H,2-4,6-8H2,1H3,(H,13,15)
InChIKeyLIJWMBJKVQUGAK-UHFFFAOYSA-N
XLogP-0.95
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The IUPAC name of 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide (CID 90592698) is 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide.
What is the SMILES notation for 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The canonical SMILES for 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide is CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The InChIKey is LIJWMBJKVQUGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13-10(15)8-19(17,18)9-3-6-14(7-4-9)11(16)2-5-12/h9H,2-4,6-8H2,1H3,(H,13,15).
What are the key properties of 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide has a molecular weight of 287.34 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoacetyl)piperidin-4-yl]sulfonyl-N-methylacetamide is sourced from PubChem (CID 90592698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).