2-(aminomethyl)-3H-benzimidazole-5-sulfonate

C8H8N3O3S- — CID 153436267

IUPAC2-(aminomethyl)-3H-benzimidazole-5-sulfonate
SMILESNCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1
InChIInChI=1S/C8H9N3O3S/c9-4-8-10-6-2-1-5(15(12,13)14)3-7(6)11-8/h1-3H,4,9H2,(H,10,11)(H,12,13,14)/p-1
InChIKeyZBAHLTFFFAAOOV-UHFFFAOYSA-M
MW226.24 g/mol
LogP-0.07
Rot. Bonds2

About 2-(aminomethyl)-3H-benzimidazole-5-sulfonate

2-(aminomethyl)-3H-benzimidazole-5-sulfonate (PubChem CID 153436267) has the molecular formula C8H8N3O3S- and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(aminomethyl)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Name2-(aminomethyl)-3H-benzimidazole-5-sulfonate
PubChem CID153436267
Molecular FormulaC8H8N3O3S-
Molecular Weight226.24 g/mol
Exact Mass226.03
IUPAC Name2-(aminomethyl)-3H-benzimidazole-5-sulfonate
SMILESNCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1
InChIInChI=1S/C8H9N3O3S/c9-4-8-10-6-2-1-5(15(12,13)14)3-7(6)11-8/h1-3H,4,9H2,(H,10,11)(H,12,13,14)/p-1
InChIKeyZBAHLTFFFAAOOV-UHFFFAOYSA-M
XLogP-0.07
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.07
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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Related Compounds

dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 160933616
disodium;2-(3-sulfonatopentyl)-3H-benzimidazole-5-sulfonate
CID 159487489
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-methyl-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)propan-2-amine
CID 64671829
2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
CID 138745875
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
1-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 79846343
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3H-benzimidazole-5-sulfonate?
The IUPAC name of 2-(aminomethyl)-3H-benzimidazole-5-sulfonate (CID 153436267) is 2-(aminomethyl)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for 2-(aminomethyl)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for 2-(aminomethyl)-3H-benzimidazole-5-sulfonate is NCc1nc2ccc(S(=O)(=O)[O-])cc2[nH]1.
What is the InChIKey of 2-(aminomethyl)-3H-benzimidazole-5-sulfonate?
The InChIKey is ZBAHLTFFFAAOOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9N3O3S/c9-4-8-10-6-2-1-5(15(12,13)14)3-7(6)11-8/h1-3H,4,9H2,(H,10,11)(H,12,13,14)/p-1.
What are the key properties of 2-(aminomethyl)-3H-benzimidazole-5-sulfonate?
2-(aminomethyl)-3H-benzimidazole-5-sulfonate has a molecular weight of 226.24 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 153436267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).