4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C21H16ClFN2O3S — CID 18591126

IUPAC4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cccc(Cl)c2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16ClFN2O3S/c22-17-5-3-4-16(12-17)13-24-19-6-1-2-7-20(19)29(27,28)25(21(24)26)14-15-8-10-18(23)11-9-15/h1-12H,13-14H2
InChIKeyLQIJXDIYOQGCIL-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.81
Rot. Bonds4

About 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 18591126) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID18591126
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cccc(Cl)c2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16ClFN2O3S/c22-17-5-3-4-16(12-17)13-24-19-6-1-2-7-20(19)29(27,28)25(21(24)26)14-15-8-10-18(23)11-9-15/h1-12H,13-14H2
InChIKeyLQIJXDIYOQGCIL-UHFFFAOYSA-N
XLogP4.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 18591126) is 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is O=C1N(Cc2cccc(Cl)c2)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is LQIJXDIYOQGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c22-17-5-3-4-16(12-17)13-24-19-6-1-2-7-20(19)29(27,28)25(21(24)26)14-15-8-10-18(23)11-9-15/h1-12H,13-14H2.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 430.89 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18591126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).