6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid

C23H25ClN4O6S — CID 69272503

About 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid

6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid (PubChem CID 69272503) has the molecular formula C23H25ClN4O6S and a molecular weight of 521.00 g/mol. Its IUPAC name is 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid
• PubChem CID: 69272503
• Molecular Formula: C23H25ClN4O6S
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.12
• IUPAC Name: 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid
• SMILES: CCc1c(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc(OC)c1C(=O)O
• InChI: InChI=1S/C23H25ClN4O6S/c1-3-16-17(12-25)20(26-22(34-2)19(16)23(30)31)28-10-8-14(9-11-28)21(29)27-35(32,33)13-15-6-4-5-7-18(15)24/h4-7,14H,3,8-11,13H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: YOUBCLJUAYXIGB-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 149.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid (CID 69272503) is 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid is CCc1c(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc(OC)c1C(=O)O.

What is the InChIKey of 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid?

The InChIKey is YOUBCLJUAYXIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O6S/c1-3-16-17(12-25)20(26-22(34-2)19(16)23(30)31)28-10-8-14(9-11-28)21(29)27-35(32,33)13-15-6-4-5-7-18(15)24/h4-7,14H,3,8-11,13H2,1-2H3,(H,27,29)(H,30,31).

What are the key properties of 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid?

6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid has a molecular weight of 521.00 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-4-ethyl-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 69272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).