4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

C18H19F2N3O3S — CID 54757021

IUPAC4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CCC2CNCCO2)c2c(F)cccc2N1c1ccccc1F
InChIInChI=1S/C18H19F2N3O3S/c19-14-4-1-2-6-16(14)23-17-7-3-5-15(20)18(17)22(27(23,24)25)10-8-13-12-21-9-11-26-13/h1-7,13,21H,8-12H2
InChIKeyMZTLLFJYLUUPPP-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.55
Rot. Bonds4

About 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 54757021) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID54757021
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CCC2CNCCO2)c2c(F)cccc2N1c1ccccc1F
InChIInChI=1S/C18H19F2N3O3S/c19-14-4-1-2-6-16(14)23-17-7-3-5-15(20)18(17)22(27(23,24)25)10-8-13-12-21-9-11-26-13/h1-7,13,21H,8-12H2
InChIKeyMZTLLFJYLUUPPP-UHFFFAOYSA-N
XLogP2.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 54757021) is 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)N(CCC2CNCCO2)c2c(F)cccc2N1c1ccccc1F.
What is the InChIKey of 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is MZTLLFJYLUUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-14-4-1-2-6-16(14)23-17-7-3-5-15(20)18(17)22(27(23,24)25)10-8-13-12-21-9-11-26-13/h1-7,13,21H,8-12H2.
What are the key properties of 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 395.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 54757021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).