2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one

C17H17FN2O4S — CID 19834904

IUPAC2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C17H17FN2O4S/c1-11(2)24-14-8-9-16-15(10-14)19(3)17(21)20(25(16,22)23)13-6-4-12(18)5-7-13/h4-11H,1-3H3
InChIKeyIEHDFFWCTJQOPA-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.38
Rot. Bonds3

About 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one

2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19834904) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19834904
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C17H17FN2O4S/c1-11(2)24-14-8-9-16-15(10-14)19(3)17(21)20(25(16,22)23)13-6-4-12(18)5-7-13/h4-11H,1-3H3
InChIKeyIEHDFFWCTJQOPA-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one (CID 19834904) is 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one is CC(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(F)cc1)S2(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is IEHDFFWCTJQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-11(2)24-14-8-9-16-15(10-14)19(3)17(21)20(25(16,22)23)13-6-4-12(18)5-7-13/h4-11H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 364.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19834904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).