4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one

C20H20ClFN2O2S — CID 90022646

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one
SMILESO=C1N(CC2CCOCC2)Sc2ccccc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFN2O2S/c21-16-4-3-5-17(22)15(16)13-23-18-6-1-2-7-19(18)27-24(20(23)25)12-14-8-10-26-11-9-14/h1-7,14H,8-13H2
InChIKeyVUBJOTPQKNCGFJ-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.36
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one (PubChem CID 90022646) has the molecular formula C20H20ClFN2O2S and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one
PubChem CID90022646
Molecular FormulaC20H20ClFN2O2S
Molecular Weight406.91 g/mol
Exact Mass406.09
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one
SMILESO=C1N(CC2CCOCC2)Sc2ccccc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFN2O2S/c21-16-4-3-5-17(22)15(16)13-23-18-6-1-2-7-19(18)27-24(20(23)25)12-14-8-10-26-11-9-14/h1-7,14H,8-13H2
InChIKeyVUBJOTPQKNCGFJ-UHFFFAOYSA-N
XLogP5.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one
CID 118046246
10-[(2-chloro-6-fluorophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
CID 3743905
5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896316
(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 26741923
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
4-[(2,6-difluorophenyl)methyl]-2-[(2-oxo-1H-quinolin-4-yl)methyl]-1,2,4-benzothiadiazin-3-one
CID 90022561
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465600
4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]morpholine
CID 171691361
(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-morpholin-4-ylpiperidin-2-one
CID 95990935
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122
4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151532
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
CID 159522457

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one (CID 90022646) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one is O=C1N(CC2CCOCC2)Sc2ccccc2N1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one?
The InChIKey is VUBJOTPQKNCGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2S/c21-16-4-3-5-17(22)15(16)13-23-18-6-1-2-7-19(18)27-24(20(23)25)12-14-8-10-26-11-9-14/h1-7,14H,8-13H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one has a molecular weight of 406.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).