7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile

C15H9ClFN3O4S — CID 174313602

IUPAC7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile
SMILESN#Cc1c2c(cc(N)c1C(=O)c1cc(F)ccc1Cl)NS(=O)(=O)CO2
InChIInChI=1S/C15H9ClFN3O4S/c16-10-2-1-7(17)3-8(10)14(21)13-9(5-18)15-12(4-11(13)19)20-25(22,23)6-24-15/h1-4,20H,6,19H2
InChIKeySYVWOYREYPQGQQ-UHFFFAOYSA-N
MW381.77 g/mol
LogP2.26
Rot. Bonds2

About 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile

7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile (PubChem CID 174313602) has the molecular formula C15H9ClFN3O4S and a molecular weight of 381.77 g/mol. Its IUPAC name is 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile.

Molecular Properties

Compound Name7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile
PubChem CID174313602
Molecular FormulaC15H9ClFN3O4S
Molecular Weight381.77 g/mol
Exact Mass381.00
IUPAC Name7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile
SMILESN#Cc1c2c(cc(N)c1C(=O)c1cc(F)ccc1Cl)NS(=O)(=O)CO2
InChIInChI=1S/C15H9ClFN3O4S/c16-10-2-1-7(17)3-8(10)14(21)13-9(5-18)15-12(4-11(13)19)20-25(22,23)6-24-15/h1-4,20H,6,19H2
InChIKeySYVWOYREYPQGQQ-UHFFFAOYSA-N
XLogP2.26
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
CID 170750034
5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
CID 170750331
7-(2-chloro-5-fluorobenzoyl)-6-fluoroquinoline-8-carbonitrile;methane
CID 170750036
N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide
CID 170750305
7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile
CID 177201794
(2-chloro-5-fluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 105396746
(2-amino-5-fluorophenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319706
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
(2-chloro-5-fluorophenyl)-pyridazin-4-ylmethanone
CID 105396670
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
(2-chloro-5-fluorophenyl)-(2-chlorofuran-3-yl)methanone
CID 106691354

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile?
The IUPAC name of 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile (CID 174313602) is 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile.
What is the SMILES notation for 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile?
The canonical SMILES for 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile is N#Cc1c2c(cc(N)c1C(=O)c1cc(F)ccc1Cl)NS(=O)(=O)CO2.
What is the InChIKey of 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile?
The InChIKey is SYVWOYREYPQGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O4S/c16-10-2-1-7(17)3-8(10)14(21)13-9(5-18)15-12(4-11(13)19)20-25(22,23)6-24-15/h1-4,20H,6,19H2.
What are the key properties of 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile?
7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile has a molecular weight of 381.77 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile is sourced from PubChem (CID 174313602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).