2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

C20H14N4O6S2 — CID 19003646

IUPAC2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2nc(-c3cccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)c3)[nH]c2c1
InChIInChI=1S/C20H14N4O6S2/c25-31(26,27)13-4-6-15-17(9-13)23-19(21-15)11-2-1-3-12(8-11)20-22-16-7-5-14(32(28,29)30)10-18(16)24-20/h1-10H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)
InChIKeyDHTBVNMVEFKLIL-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.27
Rot. Bonds4

About 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid

2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (PubChem CID 19003646) has the molecular formula C20H14N4O6S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
PubChem CID19003646
Molecular FormulaC20H14N4O6S2
Molecular Weight470.49 g/mol
Exact Mass470.04
IUPAC Name2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2nc(-c3cccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)c3)[nH]c2c1
InChIInChI=1S/C20H14N4O6S2/c25-31(26,27)13-4-6-15-17(9-13)23-19(21-15)11-2-1-3-12(8-11)20-22-16-7-5-14(32(28,29)30)10-18(16)24-20/h1-10H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)
InChIKeyDHTBVNMVEFKLIL-UHFFFAOYSA-N
XLogP3.27
TPSA166.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic 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

2-Phenylbenzimidazole-5-Sulfonic Acid
CID 33919
Bisdisulizole Disodium
CID 11158166
6-ethylsulfonyl-2-(3-phenylphenyl)-1H-benzimidazole
CID 56649677
1H-Benzimidazole-6-sulfonic acid, 2-butyl-
CID 1594685
Ensulizole sodium
CID 23663543
CID 1712019
CID 1712019
2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
CID 66575661
6-ethylsulfonyl-2-(4-fluoro-3-phenylphenyl)-1H-benzimidazole
CID 70682528
6-ethylsulfonyl-2-(4-methyl-3-phenylphenyl)-1H-benzimidazole
CID 70688847
6-ethylsulfonyl-2-(2-fluoro-5-phenylphenyl)-1H-benzimidazole
CID 70697153
2-[1-(1H-benzimidazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-yl]-1H-benzimidazole
CID 3094795
6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 11203237

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid (CID 19003646) is 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is O=S(=O)(O)c1ccc2nc(-c3cccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)c3)[nH]c2c1.
What is the InChIKey of 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
The InChIKey is DHTBVNMVEFKLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6S2/c25-31(26,27)13-4-6-15-17(9-13)23-19(21-15)11-2-1-3-12(8-11)20-22-16-7-5-14(32(28,29)30)10-18(16)24-20/h1-10H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid?
2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid has a molecular weight of 470.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 19003646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).