4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H17FN2O4S — CID 7470686

IUPAC4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17FN2O4S/c1-28-17-9-6-8-16(13-17)24-21(25)23(14-15-7-2-3-10-18(15)22)19-11-4-5-12-20(19)29(24,26)27/h2-13H,14H2,1H3
InChIKeyRQTBMMGZAONEDK-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.17
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 7470686) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID7470686
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17FN2O4S/c1-28-17-9-6-8-16(13-17)24-21(25)23(14-15-7-2-3-10-18(15)22)19-11-4-5-12-20(19)29(24,26)27/h2-13H,14H2,1H3
InChIKeyRQTBMMGZAONEDK-UHFFFAOYSA-N
XLogP4.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 7470686) is 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is RQTBMMGZAONEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-28-17-9-6-8-16(13-17)24-21(25)23(14-15-7-2-3-10-18(15)22)19-11-4-5-12-20(19)29(24,26)27/h2-13H,14H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 412.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 7470686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).