[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C25H30N2O5S — CID 4215362

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H30N2O5S/c28-24(26-16-12-21(13-17-26)18-20-6-2-1-3-7-20)19-32-25(29)22-8-10-23(11-9-22)33(30,31)27-14-4-5-15-27/h1-3,6-11,21H,4-5,12-19H2
InChIKeyQQFANTQPPUTTJK-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.11
Rot. Bonds7

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4215362) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4215362
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H30N2O5S/c28-24(26-16-12-21(13-17-26)18-20-6-2-1-3-7-20)19-32-25(29)22-8-10-23(11-9-22)33(30,31)27-14-4-5-15-27/h1-3,6-11,21H,4-5,12-19H2
InChIKeyQQFANTQPPUTTJK-UHFFFAOYSA-N
XLogP3.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4215362) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QQFANTQPPUTTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c28-24(26-16-12-21(13-17-26)18-20-6-2-1-3-7-20)19-32-25(29)22-8-10-23(11-9-22)33(30,31)27-14-4-5-15-27/h1-3,6-11,21H,4-5,12-19H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 470.59 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4215362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).