[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate

C21H31N3O5S — CID 55477323

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3O5S/c1-2-15-30(27,28)24-10-6-9-19(24)21(26)29-17-20(25)23-13-11-22(12-14-23)16-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
InChIKeyDBCQRAPSVFNERP-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.08
Rot. Bonds8

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55477323) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID55477323
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3O5S/c1-2-15-30(27,28)24-10-6-9-19(24)21(26)29-17-20(25)23-13-11-22(12-14-23)16-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
InChIKeyDBCQRAPSVFNERP-UHFFFAOYSA-N
XLogP1.08
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 55431186
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55429765
methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427
[2-(2-benzoylanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55442537
(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 41489854
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95351124
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921046
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one
CID 42793010
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110921480
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate (CID 55477323) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCCC1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is DBCQRAPSVFNERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-2-15-30(27,28)24-10-6-9-19(24)21(26)29-17-20(25)23-13-11-22(12-14-23)16-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55477323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).