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

C20H23N3O5S — CID 9414405

IUPACmethyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1
InChIInChI=1S/C20H23N3O5S/c1-28-20(25)17-7-2-3-8-18(17)29(26,27)23-12-9-15(10-13-23)19(24)22-14-16-6-4-5-11-21-16/h2-8,11,15H,9-10,12-14H2,1H3,(H,22,24)
InChIKeyYPSBTCIEXXMPMZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.59
Rot. Bonds6

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

methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 9414405) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID9414405
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1
InChIInChI=1S/C20H23N3O5S/c1-28-20(25)17-7-2-3-8-18(17)29(26,27)23-12-9-15(10-13-23)19(24)22-14-16-6-4-5-11-21-16/h2-8,11,15H,9-10,12-14H2,1H3,(H,22,24)
InChIKeyYPSBTCIEXXMPMZ-UHFFFAOYSA-N
XLogP1.59
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (CID 9414405) is methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1.
What is the InChIKey of methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is YPSBTCIEXXMPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-20(25)17-7-2-3-8-18(17)29(26,27)23-12-9-15(10-13-23)19(24)22-14-16-6-4-5-11-21-16/h2-8,11,15H,9-10,12-14H2,1H3,(H,22,24).
What are the key properties of methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 417.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 9414405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).