[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C21H30N2O5S — CID 2587685

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H30N2O5S/c1-16-8-12-22(13-9-16)20(24)15-28-21(25)18-7-6-17(2)19(14-18)29(26,27)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13,15H2,1-2H3
InChIKeyGVRDYFBWDRZPEB-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.58
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2587685) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2587685
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H30N2O5S/c1-16-8-12-22(13-9-16)20(24)15-28-21(25)18-7-6-17(2)19(14-18)29(26,27)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13,15H2,1-2H3
InChIKeyGVRDYFBWDRZPEB-UHFFFAOYSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2587685) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is GVRDYFBWDRZPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-16-8-12-22(13-9-16)20(24)15-28-21(25)18-7-6-17(2)19(14-18)29(26,27)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13,15H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 422.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2587685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).