1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid

C9H10N2O4S — CID 2055845

IUPAC1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C9H10N2O4S/c1-10-7-4-3-6(16(13,14)15)5-8(7)11(2)9(10)12/h3-5H,1-2H3,(H,13,14,15)
InChIKeyVYRSCKITJZFZBL-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.12
Rot. Bonds1

About 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid

1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid (PubChem CID 2055845) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid
PubChem CID2055845
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C9H10N2O4S/c1-10-7-4-3-6(16(13,14)15)5-8(7)11(2)9(10)12/h3-5H,1-2H3,(H,13,14,15)
InChIKeyVYRSCKITJZFZBL-UHFFFAOYSA-N
XLogP0.12
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 16193893
2,3-Dihydro-2-oxo-1-propyl-1H-benzimidazole-5-sulfonamide
CID 28819101
(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-sulfonylamino)-acetic acid
CID 3158007
1,3-Dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-one
CID 751863
2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 719684
N-benzyl-N,1,3-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 701131
1,3-dimethyl-5-(4-morpholinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 751864
N-(2-methoxyethyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 3158005
N-(4-fluorophenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 701109
5-(Pyrrolidine-1-sulfonyl)-1,3-dihydro-benzoimidazol-2-one
CID 893000
1,3-dimethyl-5-[(4-methyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 2218808
N-methyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2957874

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid?
The IUPAC name of 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid (CID 2055845) is 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid.
What is the SMILES notation for 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid?
The canonical SMILES for 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid is Cn1c(=O)n(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid?
The InChIKey is VYRSCKITJZFZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-10-7-4-3-6(16(13,14)15)5-8(7)11(2)9(10)12/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid?
1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid has a molecular weight of 242.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxobenzimidazole-5-sulfonic acid is sourced from PubChem (CID 2055845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).