3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid

C17H28N2O3S — CID 19848653

IUPAC3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid
SMILESCC(C)Cc1ccc(N2CCN(CCCS(=O)(=O)O)CC2)cc1
InChIInChI=1S/C17H28N2O3S/c1-15(2)14-16-4-6-17(7-5-16)19-11-9-18(10-12-19)8-3-13-23(20,21)22/h4-7,15H,3,8-14H2,1-2H3,(H,20,21,22)
InChIKeyJZNGFXYQVPMGMH-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.29
Rot. Bonds7

About 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid

3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 19848653) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid
PubChem CID19848653
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid
SMILESCC(C)Cc1ccc(N2CCN(CCCS(=O)(=O)O)CC2)cc1
InChIInChI=1S/C17H28N2O3S/c1-15(2)14-16-4-6-17(7-5-16)19-11-9-18(10-12-19)8-3-13-23(20,21)22/h4-7,15H,3,8-14H2,1-2H3,(H,20,21,22)
InChIKeyJZNGFXYQVPMGMH-UHFFFAOYSA-N
XLogP2.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid (CID 19848653) is 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid is CC(C)Cc1ccc(N2CCN(CCCS(=O)(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is JZNGFXYQVPMGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-15(2)14-16-4-6-17(7-5-16)19-11-9-18(10-12-19)8-3-13-23(20,21)22/h4-7,15H,3,8-14H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid?
3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 340.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 19848653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).