3-(4-methylsulfonylpiperazin-1-yl)butanoic acid

C9H18N2O4S — CID 62993470

IUPAC3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(7-9(12)13)10-3-5-11(6-4-10)16(2,14)15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyNEKQGDBQKKHQFK-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.57
Rot. Bonds4

About 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid

3-(4-methylsulfonylpiperazin-1-yl)butanoic acid (PubChem CID 62993470) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
PubChem CID62993470
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(7-9(12)13)10-3-5-11(6-4-10)16(2,14)15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyNEKQGDBQKKHQFK-UHFFFAOYSA-N
XLogP-0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid (CID 62993470) is 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid is CC(CC(=O)O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
The InChIKey is NEKQGDBQKKHQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(7-9(12)13)10-3-5-11(6-4-10)16(2,14)15/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid?
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 62993470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).