amino 3H-benzimidazole-5-sulfonate

C7H7N3O3S — CID 57129072

IUPACamino 3H-benzimidazole-5-sulfonate
SMILESNOS(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C7H7N3O3S/c8-13-14(11,12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)
InChIKeyPCCSGXBUYUQIBS-UHFFFAOYSA-N
MW213.22 g/mol
LogP0.14
Rot. Bonds2

About amino 3H-benzimidazole-5-sulfonate

amino 3H-benzimidazole-5-sulfonate (PubChem CID 57129072) has the molecular formula C7H7N3O3S and a molecular weight of 213.22 g/mol. Its IUPAC name is amino 3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Nameamino 3H-benzimidazole-5-sulfonate
PubChem CID57129072
Molecular FormulaC7H7N3O3S
Molecular Weight213.22 g/mol
Exact Mass213.02
IUPAC Nameamino 3H-benzimidazole-5-sulfonate
SMILESNOS(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C7H7N3O3S/c8-13-14(11,12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)
InChIKeyPCCSGXBUYUQIBS-UHFFFAOYSA-N
XLogP0.14
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 3H-benzimidazole-5-sulfonate 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

potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 68763718
6-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 39830614
2,3-dihydroindol-1-yl 3H-benzimidazole-5-sulfonate
CID 141002200
2-(3H-benzimidazol-5-ylsulfonyl)-2-methylpropan-1-amine
CID 116855215
3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane
CID 91169842
6-(azepan-1-ylsulfonyl)-1H-benzimidazole
CID 110759998
6-(dimethoxymethyl)-1H-benzimidazole
CID 141171021
N-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 110760043
silver 6-nitro-1H-benzimidazole
CID 19981768
N-ethyl-N-phenyl-3H-benzimidazole-5-sulfonamide
CID 110760013
CID 59909636
CID 59909636

Frequently Asked Questions

What is the IUPAC name of amino 3H-benzimidazole-5-sulfonate?
The IUPAC name of amino 3H-benzimidazole-5-sulfonate (CID 57129072) is amino 3H-benzimidazole-5-sulfonate.
What is the SMILES notation for amino 3H-benzimidazole-5-sulfonate?
The canonical SMILES for amino 3H-benzimidazole-5-sulfonate is NOS(=O)(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of amino 3H-benzimidazole-5-sulfonate?
The InChIKey is PCCSGXBUYUQIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3S/c8-13-14(11,12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10).
What are the key properties of amino 3H-benzimidazole-5-sulfonate?
amino 3H-benzimidazole-5-sulfonate has a molecular weight of 213.22 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 57129072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).