6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid

C23H26N4O5S2 — CID 69169498

IUPAC6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
SMILESCCSCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)O
InChIInChI=1S/C23H26N4O5S2/c1-2-33-14-20-19(23(29)30)12-18(13-24)21(25-20)27-10-8-17(9-11-27)22(28)26-34(31,32)15-16-6-4-3-5-7-16/h3-7,12,17H,2,8-11,14-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyAIDMWSRNACXZBU-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.77
Rot. Bonds9

About 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid (PubChem CID 69169498) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
PubChem CID69169498
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
SMILESCCSCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)O
InChIInChI=1S/C23H26N4O5S2/c1-2-33-14-20-19(23(29)30)12-18(13-24)21(25-20)27-10-8-17(9-11-27)22(28)26-34(31,32)15-16-6-4-3-5-7-16/h3-7,12,17H,2,8-11,14-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyAIDMWSRNACXZBU-UHFFFAOYSA-N
XLogP2.77
TPSA140.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.77
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]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid (CID 69169498) is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid is CCSCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)O.
What is the InChIKey of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid?
The InChIKey is AIDMWSRNACXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-2-33-14-20-19(23(29)30)12-18(13-24)21(25-20)27-10-8-17(9-11-27)22(28)26-34(31,32)15-16-6-4-3-5-7-16/h3-7,12,17H,2,8-11,14-15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid?
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 2.77, 9 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]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 69169498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).