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

C20H21FN2O4S — CID 154830977

IUPAC2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(CC2CCOCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c21-17-7-5-15(6-8-17)14-23-20(24)22(13-16-9-11-27-12-10-16)18-3-1-2-4-19(18)28(23,25)26/h1-8,16H,9-14H2
InChIKeyLLKYJRXSAMHJLV-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.38
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154830977) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154830977
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(CC2CCOCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c21-17-7-5-15(6-8-17)14-23-20(24)22(13-16-9-11-27-12-10-16)18-3-1-2-4-19(18)28(23,25)26/h1-8,16H,9-14H2
InChIKeyLLKYJRXSAMHJLV-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
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)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154830977) is 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(CC2CCOCC2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is LLKYJRXSAMHJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c21-17-7-5-15(6-8-17)14-23-20(24)22(13-16-9-11-27-12-10-16)18-3-1-2-4-19(18)28(23,25)26/h1-8,16H,9-14H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 404.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154830977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).