2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide

C26H36N4O6S — CID 154957887

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide
SMILESCC(C)(O)CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIInChI=1S/C26H36N4O6S/c1-25(2,33)12-16-36-23-5-3-4-22(27-23)28-24(32)20-7-6-19(29-37(34,35)17-15-31)18-21(20)30-13-10-26(8-9-26)11-14-30/h3-7,18,29,31,33H,8-17H2,1-2H3,(H,27,28,32)
InChIKeyIDHYTLGIXNHXNJ-UHFFFAOYSA-N
MW532.66 g/mol
LogP2.99
Rot. Bonds11

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide (PubChem CID 154957887) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide
PubChem CID154957887
Molecular FormulaC26H36N4O6S
Molecular Weight532.66 g/mol
Exact Mass532.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide
SMILESCC(C)(O)CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIInChI=1S/C26H36N4O6S/c1-25(2,33)12-16-36-23-5-3-4-22(27-23)28-24(32)20-7-6-19(29-37(34,35)17-15-31)18-21(20)30-13-10-26(8-9-26)11-14-30/h3-7,18,29,31,33H,8-17H2,1-2H3,(H,27,28,32)
InChIKeyIDHYTLGIXNHXNJ-UHFFFAOYSA-N
XLogP2.99
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide (CID 154957887) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide is CC(C)(O)CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide?
The InChIKey is IDHYTLGIXNHXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-25(2,33)12-16-36-23-5-3-4-22(27-23)28-24(32)20-7-6-19(29-37(34,35)17-15-31)18-21(20)30-13-10-26(8-9-26)11-14-30/h3-7,18,29,31,33H,8-17H2,1-2H3,(H,27,28,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide has a molecular weight of 532.66 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 154957887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).