4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid

C9H20N2O3S — CID 162768612

IUPAC4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid
SMILESCC(CCN1CCN(C)CC1)S(=O)(=O)O
InChIInChI=1S/C9H20N2O3S/c1-9(15(12,13)14)3-4-11-7-5-10(2)6-8-11/h9H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyIOIWVJZNZURPHH-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.10
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid

4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid (PubChem CID 162768612) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid
PubChem CID162768612
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid
SMILESCC(CCN1CCN(C)CC1)S(=O)(=O)O
InChIInChI=1S/C9H20N2O3S/c1-9(15(12,13)14)3-4-11-7-5-10(2)6-8-11/h9H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyIOIWVJZNZURPHH-UHFFFAOYSA-N
XLogP-0.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid (CID 162768612) is 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid is CC(CCN1CCN(C)CC1)S(=O)(=O)O.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid?
The InChIKey is IOIWVJZNZURPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-9(15(12,13)14)3-4-11-7-5-10(2)6-8-11/h9H,3-8H2,1-2H3,(H,12,13,14).
What are the key properties of 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid?
4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid has a molecular weight of 236.34 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)butane-2-sulfonic acid is sourced from PubChem (CID 162768612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).