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

C20H21FN4O3S — CID 23516968

IUPAC4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H21FN4O3S/c1-23-20(26)25(17-10-4-5-11-18(17)29(23,27)28)14-19-22-15-8-2-3-9-16(15)24(19)13-7-6-12-21/h2-5,8-11H,6-7,12-14H2,1H3
InChIKeyDDULIOCLRHKNBJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.55
Rot. Bonds6

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

4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 23516968) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID23516968
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H21FN4O3S/c1-23-20(26)25(17-10-4-5-11-18(17)29(23,27)28)14-19-22-15-8-2-3-9-16(15)24(19)13-7-6-12-21/h2-5,8-11H,6-7,12-14H2,1H3
InChIKeyDDULIOCLRHKNBJ-UHFFFAOYSA-N
XLogP3.55
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.55
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 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 23516968) is 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CN1C(=O)N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is DDULIOCLRHKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-23-20(26)25(17-10-4-5-11-18(17)29(23,27)28)14-19-22-15-8-2-3-9-16(15)24(19)13-7-6-12-21/h2-5,8-11H,6-7,12-14H2,1H3.
What are the key properties of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 416.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 23516968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).