ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate

C27H32N4O7S2 — CID 69169274

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CSCCC(=O)OC
InChIInChI=1S/C27H32N4O7S2/c1-3-38-27(34)22-15-21(16-28)25(29-23(22)17-39-14-11-24(32)37-2)31-12-9-20(10-13-31)26(33)30-40(35,36)18-19-7-5-4-6-8-19/h4-8,15,20H,3,9-14,17-18H2,1-2H3,(H,30,33)
InChIKeyHGALAIITKNJTGK-UHFFFAOYSA-N
MW588.71 g/mol
LogP2.79
Rot. Bonds12

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate (PubChem CID 69169274) has the molecular formula C27H32N4O7S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate
PubChem CID69169274
Molecular FormulaC27H32N4O7S2
Molecular Weight588.71 g/mol
Exact Mass588.17
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CSCCC(=O)OC
InChIInChI=1S/C27H32N4O7S2/c1-3-38-27(34)22-15-21(16-28)25(29-23(22)17-39-14-11-24(32)37-2)31-12-9-20(10-13-31)26(33)30-40(35,36)18-19-7-5-4-6-8-19/h4-8,15,20H,3,9-14,17-18H2,1-2H3,(H,30,33)
InChIKeyHGALAIITKNJTGK-UHFFFAOYSA-N
XLogP2.79
TPSA155.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate (CID 69169274) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CSCCC(=O)OC.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate?
The InChIKey is HGALAIITKNJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7S2/c1-3-38-27(34)22-15-21(16-28)25(29-23(22)17-39-14-11-24(32)37-2)31-12-9-20(10-13-31)26(33)30-40(35,36)18-19-7-5-4-6-8-19/h4-8,15,20H,3,9-14,17-18H2,1-2H3,(H,30,33).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 2.79, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 69169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).