6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid

C21H19N5O5S — CID 68847372

IUPAC6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(C#N)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H19N5O5S/c22-11-16-10-17(21(28)29)18(12-23)24-19(16)26-8-6-15(7-9-26)20(27)25-32(30,31)13-14-4-2-1-3-5-14/h1-5,10,15H,6-9,13H2,(H,25,27)(H,28,29)
InChIKeyLVZGVABKHZJYMD-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.39
Rot. Bonds6

About 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid (PubChem CID 68847372) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
PubChem CID68847372
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(C#N)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H19N5O5S/c22-11-16-10-17(21(28)29)18(12-23)24-19(16)26-8-6-15(7-9-26)20(27)25-32(30,31)13-14-4-2-1-3-5-14/h1-5,10,15H,6-9,13H2,(H,25,27)(H,28,29)
InChIKeyLVZGVABKHZJYMD-UHFFFAOYSA-N
XLogP1.39
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid (CID 68847372) is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid is N#Cc1cc(C(=O)O)c(C#N)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid?
The InChIKey is LVZGVABKHZJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c22-11-16-10-17(21(28)29)18(12-23)24-19(16)26-8-6-15(7-9-26)20(27)25-32(30,31)13-14-4-2-1-3-5-14/h1-5,10,15H,6-9,13H2,(H,25,27)(H,28,29).
What are the key properties of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid?
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid is sourced from PubChem (CID 68847372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).