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

C21H16ClFN2O3S — CID 18592033

IUPAC4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3ccccc3Cl)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C21H16ClFN2O3S/c1-14-10-11-16(12-18(14)23)25-21(26)24(13-15-6-2-3-7-17(15)22)19-8-4-5-9-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyKTWSVMXKOBLVLE-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.12
Rot. Bonds3

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

4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 18592033) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID18592033
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3ccccc3Cl)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C21H16ClFN2O3S/c1-14-10-11-16(12-18(14)23)25-21(26)24(13-15-6-2-3-7-17(15)22)19-8-4-5-9-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyKTWSVMXKOBLVLE-UHFFFAOYSA-N
XLogP5.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 18592033) is 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is Cc1ccc(N2C(=O)N(Cc3ccccc3Cl)c3ccccc3S2(=O)=O)cc1F.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is KTWSVMXKOBLVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c1-14-10-11-16(12-18(14)23)25-21(26)24(13-15-6-2-3-7-17(15)22)19-8-4-5-9-20(19)29(25,27)28/h2-12H,13H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 430.89 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18592033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).