2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide

C22H29N3O6S — CID 122387522

IUPAC2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccco1)NC/C=C/COc1cc(C[N+]2([O-])CCCCC2)ccn1
InChIInChI=1S/C22H29N3O6S/c26-21(18-32(28,29)17-20-7-6-14-30-20)23-9-2-5-13-31-22-15-19(8-10-24-22)16-25(27)11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2+
InChIKeyBFWKTBGPUADCNC-GORDUTHDSA-N
MW463.56 g/mol
LogP2.34
Rot. Bonds11

About 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide

2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide (PubChem CID 122387522) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
PubChem CID122387522
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccco1)NC/C=C/COc1cc(C[N+]2([O-])CCCCC2)ccn1
InChIInChI=1S/C22H29N3O6S/c26-21(18-32(28,29)17-20-7-6-14-30-20)23-9-2-5-13-31-22-15-19(8-10-24-22)16-25(27)11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2+
InChIKeyBFWKTBGPUADCNC-GORDUTHDSA-N
XLogP2.34
TPSA121.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide (CID 122387522) is 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide is O=C(CS(=O)(=O)Cc1ccco1)NC/C=C/COc1cc(C[N+]2([O-])CCCCC2)ccn1.
What is the InChIKey of 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?
The InChIKey is BFWKTBGPUADCNC-GORDUTHDSA-N. The full InChI is InChI=1S/C22H29N3O6S/c26-21(18-32(28,29)17-20-7-6-14-30-20)23-9-2-5-13-31-22-15-19(8-10-24-22)16-25(27)11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2+.
What are the key properties of 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide?
2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfonyl)-N-[(E)-4-[[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide is sourced from PubChem (CID 122387522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).