N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C12H17N3O4S — CID 3158005

IUPACN-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C12H17N3O4S/c1-14-10-5-4-9(8-11(10)15(2)12(14)16)20(17,18)13-6-7-19-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyAUYHCEUIDCPWOU-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.20
Rot. Bonds5

About N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 3158005) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID3158005
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C12H17N3O4S/c1-14-10-5-4-9(8-11(10)15(2)12(14)16)20(17,18)13-6-7-19-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyAUYHCEUIDCPWOU-UHFFFAOYSA-N
XLogP-0.20
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 3158005) is N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is COCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is AUYHCEUIDCPWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-14-10-5-4-9(8-11(10)15(2)12(14)16)20(17,18)13-6-7-19-3/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 3158005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).