4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one

C17H18FN3O3S — CID 46830494

IUPAC4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one
SMILESCNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H18FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,19H,10-12H2,1H3
InChIKeyBXRBQSOCONPANY-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.21
Rot. Bonds6

About 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one

4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one (PubChem CID 46830494) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one
PubChem CID46830494
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one
SMILESCNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H18FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,19H,10-12H2,1H3
InChIKeyBXRBQSOCONPANY-UHFFFAOYSA-N
XLogP2.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one (CID 46830494) is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one is CNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one?
The InChIKey is BXRBQSOCONPANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,19H,10-12H2,1H3.
What are the key properties of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one?
4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-one is sourced from PubChem (CID 46830494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).