4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one

C20H20F4N2O3S — CID 44602026

IUPAC4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCN1C(=O)N(CCc2ccc(F)cc2)S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H20F4N2O3S/c1-2-3-11-25-17-9-6-15(20(22,23)24)13-18(17)30(28,29)26(19(25)27)12-10-14-4-7-16(21)8-5-14/h4-9,13H,2-3,10-12H2,1H3
InChIKeyINUBTHOYMZKJGB-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.82
Rot. Bonds6

About 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one

4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 44602026) has the molecular formula C20H20F4N2O3S and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one
PubChem CID44602026
Molecular FormulaC20H20F4N2O3S
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC Name4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCN1C(=O)N(CCc2ccc(F)cc2)S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H20F4N2O3S/c1-2-3-11-25-17-9-6-15(20(22,23)24)13-18(17)30(28,29)26(19(25)27)12-10-14-4-7-16(21)8-5-14/h4-9,13H,2-3,10-12H2,1H3
InChIKeyINUBTHOYMZKJGB-UHFFFAOYSA-N
XLogP4.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one (CID 44602026) is 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one is CCCCN1C(=O)N(CCc2ccc(F)cc2)S(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is INUBTHOYMZKJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3S/c1-2-3-11-25-17-9-6-15(20(22,23)24)13-18(17)30(28,29)26(19(25)27)12-10-14-4-7-16(21)8-5-14/h4-9,13H,2-3,10-12H2,1H3.
What are the key properties of 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one?
4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 444.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-7-(trifluoromethyl)-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 44602026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).