N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide

C17H24BrN3O5S — CID 166341348

IUPACN-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide
SMILESCOCC(CC(C)C)C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C17H24BrN3O5S/c1-10(2)6-11(9-26-5)16(22)19-27(24,25)15-8-14-13(7-12(15)18)20(3)17(23)21(14)4/h7-8,10-11H,6,9H2,1-5H3,(H,19,22)
InChIKeyLWROGDHKIAQURG-UHFFFAOYSA-N
MW462.37 g/mol
LogP1.75
Rot. Bonds7

About N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide

N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide (PubChem CID 166341348) has the molecular formula C17H24BrN3O5S and a molecular weight of 462.37 g/mol. Its IUPAC name is N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide
PubChem CID166341348
Molecular FormulaC17H24BrN3O5S
Molecular Weight462.37 g/mol
Exact Mass461.06
IUPAC NameN-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide
SMILESCOCC(CC(C)C)C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C17H24BrN3O5S/c1-10(2)6-11(9-26-5)16(22)19-27(24,25)15-8-14-13(7-12(15)18)20(3)17(23)21(14)4/h7-8,10-11H,6,9H2,1-5H3,(H,19,22)
InChIKeyLWROGDHKIAQURG-UHFFFAOYSA-N
XLogP1.75
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide?
The IUPAC name of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide (CID 166341348) is N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide.
What is the SMILES notation for N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide?
The canonical SMILES for N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide is COCC(CC(C)C)C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide?
The InChIKey is LWROGDHKIAQURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O5S/c1-10(2)6-11(9-26-5)16(22)19-27(24,25)15-8-14-13(7-12(15)18)20(3)17(23)21(14)4/h7-8,10-11H,6,9H2,1-5H3,(H,19,22).
What are the key properties of N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide?
N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide has a molecular weight of 462.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-2-(methoxymethyl)-4-methylpentanamide is sourced from PubChem (CID 166341348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).