4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile

C22H14F3N3OS — CID 129042285

IUPAC4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CN2Sc3ccccc3N(Cc3c(F)cccc3F)C2=O)cc1F
InChIInChI=1S/C22H14F3N3OS/c23-17-4-3-5-18(24)16(17)13-27-20-6-1-2-7-21(20)30-28(22(27)29)12-14-8-9-15(11-26)19(25)10-14/h1-10H,12-13H2
InChIKeyDKJAILKFVKRWPG-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.63
Rot. Bonds4

About 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile

4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile (PubChem CID 129042285) has the molecular formula C22H14F3N3OS and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile
PubChem CID129042285
Molecular FormulaC22H14F3N3OS
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CN2Sc3ccccc3N(Cc3c(F)cccc3F)C2=O)cc1F
InChIInChI=1S/C22H14F3N3OS/c23-17-4-3-5-18(24)16(17)13-27-20-6-1-2-7-21(20)30-28(22(27)29)12-14-8-9-15(11-26)19(25)10-14/h1-10H,12-13H2
InChIKeyDKJAILKFVKRWPG-UHFFFAOYSA-N
XLogP5.63
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile (CID 129042285) is 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(CN2Sc3ccccc3N(Cc3c(F)cccc3F)C2=O)cc1F.
What is the InChIKey of 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is DKJAILKFVKRWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3OS/c23-17-4-3-5-18(24)16(17)13-27-20-6-1-2-7-21(20)30-28(22(27)29)12-14-8-9-15(11-26)19(25)10-14/h1-10H,12-13H2.
What are the key properties of 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile?
4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 425.44 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-difluorophenyl)methyl]-3-oxo-1,2,4-benzothiadiazin-2-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 129042285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).