2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid

C15H20N2O5S — CID 70082467

IUPAC2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C15H20N2O5S/c1-2-13(15(19)20)17-9-8-16(10-14(17)18)23(21,22)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,19,20)
InChIKeyWXIHSEZYTFPMMU-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.52
Rot. Bonds6

About 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid

2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid (PubChem CID 70082467) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid
PubChem CID70082467
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C15H20N2O5S/c1-2-13(15(19)20)17-9-8-16(10-14(17)18)23(21,22)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,19,20)
InChIKeyWXIHSEZYTFPMMU-UHFFFAOYSA-N
XLogP0.52
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate
CID 22008726
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
4-[(4-fluorophenyl)methylsulfonyl]-1-phenylpiperazin-2-one
CID 110708459
1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250
(2R)-2-(2-oxopyrrolidin-1-yl)butanoic acid;(1S)-1-phenylethanamine
CID 162152790
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid?
The IUPAC name of 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid (CID 70082467) is 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid?
The canonical SMILES for 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid is CCC(C(=O)O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O.
What is the InChIKey of 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid?
The InChIKey is WXIHSEZYTFPMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-13(15(19)20)17-9-8-16(10-14(17)18)23(21,22)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,19,20).
What are the key properties of 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid?
2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid is sourced from PubChem (CID 70082467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).