N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C13H19N3O3S — CID 49453627

IUPACN-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C13H19N3O3S/c1-4-5-8-14-20(18,19)10-6-7-11-12(9-10)16(3)13(17)15(11)2/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyDARNKNBDHCMWHC-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.96
Rot. Bonds5

About N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 49453627) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID49453627
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C13H19N3O3S/c1-4-5-8-14-20(18,19)10-6-7-11-12(9-10)16(3)13(17)15(11)2/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyDARNKNBDHCMWHC-UHFFFAOYSA-N
XLogP0.96
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-[2-(2-methoxyethylamino)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120717558
N-[2-[4-(dimethylamino)phenyl]ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 52858164
1,3-dimethyl-2-oxo-N-(2-thiophen-2-ylethyl)benzimidazole-5-sulfonamide
CID 49454127
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
N-(2-ethylhexyl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858663
4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]ethoxy]benzoate
CID 7335403
N-(1-amino-2-methylpropan-2-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119975623
N-butyl-1,3,3-trimethyl-2-oxoindole-5-sulfonamide
CID 22582606
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
CID 49456162
N-cyclooctyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886497

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 49453627) is N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is DARNKNBDHCMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-5-8-14-20(18,19)10-6-7-11-12(9-10)16(3)13(17)15(11)2/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 49453627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).