methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

C19H26N2O6S — CID 24982231

IUPACmethyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C19H26N2O6S/c1-26-19(23)16-6-2-3-7-17(16)28(24,25)21-10-8-14(9-11-21)18(22)20-13-15-5-4-12-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,20,22)
InChIKeyVAGLTIFFXYPMMX-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.17
Rot. Bonds6

About methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 24982231) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID24982231
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Namemethyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C19H26N2O6S/c1-26-19(23)16-6-2-3-7-17(16)28(24,25)21-10-8-14(9-11-21)18(22)20-13-15-5-4-12-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,20,22)
InChIKeyVAGLTIFFXYPMMX-UHFFFAOYSA-N
XLogP1.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (CID 24982231) is methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1.
What is the InChIKey of methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is VAGLTIFFXYPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-26-19(23)16-6-2-3-7-17(16)28(24,25)21-10-8-14(9-11-21)18(22)20-13-15-5-4-12-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,20,22).
What are the key properties of methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 410.49 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 24982231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).