1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide

C13H17N3O3S — CID 84597843

IUPAC1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide
SMILESCC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)ncn2C
InChIInChI=1S/C13H17N3O3S/c1-9(2)7-20(18,19)15-13(17)10-4-5-12-11(6-10)14-8-16(12)3/h4-6,8-9H,7H2,1-3H3,(H,15,17)
InChIKeyVNWQMYVYAAGUIK-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.29
Rot. Bonds4

About 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide

1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide (PubChem CID 84597843) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide
PubChem CID84597843
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide
SMILESCC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)ncn2C
InChIInChI=1S/C13H17N3O3S/c1-9(2)7-20(18,19)15-13(17)10-4-5-12-11(6-10)14-8-16(12)3/h4-6,8-9H,7H2,1-3H3,(H,15,17)
InChIKeyVNWQMYVYAAGUIK-UHFFFAOYSA-N
XLogP1.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide (CID 84597843) is 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide is CC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)ncn2C.
What is the InChIKey of 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide?
The InChIKey is VNWQMYVYAAGUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)7-20(18,19)15-13(17)10-4-5-12-11(6-10)14-8-16(12)3/h4-6,8-9H,7H2,1-3H3,(H,15,17).
What are the key properties of 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide?
1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylpropylsulfonyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 84597843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).