6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid

C12H16N4O3S — CID 87680464

IUPAC6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid
SMILESCN1CCN(c2ccc3nc(S(=O)(=O)O)[nH]c3c2)CC1
InChIInChI=1S/C12H16N4O3S/c1-15-4-6-16(7-5-15)9-2-3-10-11(8-9)14-12(13-10)20(17,18)19/h2-3,8H,4-7H2,1H3,(H,13,14)(H,17,18,19)
InChIKeyYGSXGZJIRUGOBR-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.56
Rot. Bonds2

About 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid

6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid (PubChem CID 87680464) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid
PubChem CID87680464
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid
SMILESCN1CCN(c2ccc3nc(S(=O)(=O)O)[nH]c3c2)CC1
InChIInChI=1S/C12H16N4O3S/c1-15-4-6-16(7-5-15)9-2-3-10-11(8-9)14-12(13-10)20(17,18)19/h2-3,8H,4-7H2,1H3,(H,13,14)(H,17,18,19)
InChIKeyYGSXGZJIRUGOBR-UHFFFAOYSA-N
XLogP0.56
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid (CID 87680464) is 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid is CN1CCN(c2ccc3nc(S(=O)(=O)O)[nH]c3c2)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid?
The InChIKey is YGSXGZJIRUGOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-15-4-6-16(7-5-15)9-2-3-10-11(8-9)14-12(13-10)20(17,18)19/h2-3,8H,4-7H2,1H3,(H,13,14)(H,17,18,19).
What are the key properties of 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid?
6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid has a molecular weight of 296.35 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-sulfonic acid is sourced from PubChem (CID 87680464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).