2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid

C14H22N2O3S — CID 170862354

IUPAC2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
SMILESCN1CCN(CCCc2ccccc2S(=O)(=O)O)CC1
InChIInChI=1S/C14H22N2O3S/c1-15-9-11-16(12-10-15)8-4-6-13-5-2-3-7-14(13)20(17,18)19/h2-3,5,7H,4,6,8-12H2,1H3,(H,17,18,19)
InChIKeyLQFZNBAQRXLJEO-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.11
Rot. Bonds5

About 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid

2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid (PubChem CID 170862354) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
PubChem CID170862354
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
SMILESCN1CCN(CCCc2ccccc2S(=O)(=O)O)CC1
InChIInChI=1S/C14H22N2O3S/c1-15-9-11-16(12-10-15)8-4-6-13-5-2-3-7-14(13)20(17,18)19/h2-3,5,7H,4,6,8-12H2,1H3,(H,17,18,19)
InChIKeyLQFZNBAQRXLJEO-UHFFFAOYSA-N
XLogP1.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[3-[2-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenyl]propyl]piperazine
CID 170863059
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid
CID 18757139
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
2-dodecylbenzenesulfonic acid;4-ethylmorpholine
CID 122616801
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid (CID 170862354) is 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid is CN1CCN(CCCc2ccccc2S(=O)(=O)O)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid?
The InChIKey is LQFZNBAQRXLJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-15-9-11-16(12-10-15)8-4-6-13-5-2-3-7-14(13)20(17,18)19/h2-3,5,7H,4,6,8-12H2,1H3,(H,17,18,19).
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid?
2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid has a molecular weight of 298.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid is sourced from PubChem (CID 170862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).