2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid

C16H24N2O4S — CID 146134814

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-6-15(16(19)20)17-9-11-18(12-10-17)23(21,22)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,20)
InChIKeySKERJDLBCAJNMZ-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.39
Rot. Bonds7

About 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid

2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid (PubChem CID 146134814) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
PubChem CID146134814
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-6-15(16(19)20)17-9-11-18(12-10-17)23(21,22)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,20)
InChIKeySKERJDLBCAJNMZ-UHFFFAOYSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)butanoic acid
CID 70082467
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 24654199
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-benzylsulfonyl-4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine
CID 9443316
1-benzylsulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8694227
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
(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-benzylsulfonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid (CID 146134814) is 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid is CCCC(C(=O)O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid?
The InChIKey is SKERJDLBCAJNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-2-6-15(16(19)20)17-9-11-18(12-10-17)23(21,22)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,20).
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid?
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid has a molecular weight of 340.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 146134814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).