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

C20H28N2O5S — CID 7377104

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
InChIInChI=1S/C20H28N2O5S/c1-16-9-13-21(14-10-16)19(23)15-27-20(24)17-5-7-18(8-6-17)28(25,26)22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3
InChIKeyGIOISCZRCAPNFK-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.28
Rot. Bonds5

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 7377104) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID7377104
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
InChIInChI=1S/C20H28N2O5S/c1-16-9-13-21(14-10-16)19(23)15-27-20(24)17-5-7-18(8-6-17)28(25,26)22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3
InChIKeyGIOISCZRCAPNFK-UHFFFAOYSA-N
XLogP2.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197127
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753277
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803148

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 7377104) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is CC1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is GIOISCZRCAPNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-16-9-13-21(14-10-16)19(23)15-27-20(24)17-5-7-18(8-6-17)28(25,26)22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 2.28, 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-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7377104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).