[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate

C18H20N2O5S — CID 49453856

IUPAC[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H20N2O5S/c1-19-16-9-8-15(12-17(16)20(2)18(19)21)26(22,23)25-14-6-4-13(5-7-14)10-11-24-3/h4-9,12H,10-11H2,1-3H3
InChIKeySQCBSEOSRZCUDE-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.83
Rot. Bonds6

About [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate

[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate (PubChem CID 49453856) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate
PubChem CID49453856
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H20N2O5S/c1-19-16-9-8-15(12-17(16)20(2)18(19)21)26(22,23)25-14-6-4-13(5-7-14)10-11-24-3/h4-9,12H,10-11H2,1-3H3
InChIKeySQCBSEOSRZCUDE-UHFFFAOYSA-N
XLogP1.83
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-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

[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
CID 52847438
[4-(2-methoxyethyl)phenyl] 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746580
N-[2-(2-methoxyethylamino)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120717558
4-[4-(2-methoxyethyl)phenoxy]benzenesulfonyl chloride
CID 43110134
N-[2-[4-(dimethylamino)phenyl]ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 52858164
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)acetamide
CID 110772244
N-[(4-chlorophenyl)methyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259468
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359
phenyl 9-methylcarbazole-3-sulfonate
CID 134956453
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate
CID 7335403

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate (CID 49453856) is [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate is COCCc1ccc(OS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate?
The InChIKey is SQCBSEOSRZCUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-19-16-9-8-15(12-17(16)20(2)18(19)21)26(22,23)25-14-6-4-13(5-7-14)10-11-24-3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate?
[4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate has a molecular weight of 376.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 1,3-dimethyl-2-oxobenzimidazole-5-sulfonate is sourced from PubChem (CID 49453856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).