2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H23FN4O3S — CID 23517130

IUPAC2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S(=O)(=O)N1C1CC1
InChIInChI=1S/C22H23FN4O3S/c23-13-5-6-14-25-18-8-2-1-7-17(18)24-21(25)15-26-19-9-3-4-10-20(19)31(29,30)27(22(26)28)16-11-12-16/h1-4,7-10,16H,5-6,11-15H2
InChIKeyCGICPAYSWHONEI-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.08
Rot. Bonds7

About 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 23517130) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID23517130
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S(=O)(=O)N1C1CC1
InChIInChI=1S/C22H23FN4O3S/c23-13-5-6-14-25-18-8-2-1-7-17(18)24-21(25)15-26-19-9-3-4-10-20(19)31(29,30)27(22(26)28)16-11-12-16/h1-4,7-10,16H,5-6,11-15H2
InChIKeyCGICPAYSWHONEI-UHFFFAOYSA-N
XLogP4.08
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 23517130) is 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S(=O)(=O)N1C1CC1.
What is the InChIKey of 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is CGICPAYSWHONEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-13-5-6-14-25-18-8-2-1-7-17(18)24-21(25)15-26-19-9-3-4-10-20(19)31(29,30)27(22(26)28)16-11-12-16/h1-4,7-10,16H,5-6,11-15H2.
What are the key properties of 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 442.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 23517130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).