[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone

C21H17NO4S — CID 132539540

IUPAC[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C[C@H]1NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C21H17NO4S/c23-21(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-19-18-12-6-7-13-20(18)26-27(24,25)22-19/h1-13,19,22H,14H2/t19-/m1/s1
InChIKeyRBLDBEWKBCNDBN-LJQANCHMSA-N
MW379.44 g/mol
LogP3.43
Rot. Bonds4

About [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone

[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone (PubChem CID 132539540) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone
PubChem CID132539540
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1C[C@H]1NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C21H17NO4S/c23-21(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-19-18-12-6-7-13-20(18)26-27(24,25)22-19/h1-13,19,22H,14H2/t19-/m1/s1
InChIKeyRBLDBEWKBCNDBN-LJQANCHMSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone with MolForge

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Related Compounds

sodium;(2-ethylphenyl)-phenylmethanone;hydride
CID 175475173
2-(2-benzoylphenyl)acetyl chloride
CID 139777615
2-(2-benzoylphenyl)-1-(2,3-dimethylphenyl)ethanone
CID 175001099
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
[2-(3-hydroxypropyl)phenyl]-phenylmethanone
CID 66892901
2-[2-(4-fluorobenzoyl)phenyl]acetic acid
CID 132556862
(2-cyclohexylphenyl)-phenylmethanone
CID 22506424
[2-(2,3-dihydroxypropyl)phenyl]-phenylmethanone
CID 174521590
[4-(hydroxymethoxy)-2,2-dioxo-1,3,2λ6-benzodioxathiol-5-yl]-phenylmethanone
CID 139708501
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
[2-(2-aminopropyl)phenyl]-phenylmethanone
CID 130367835
(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]ethanol
CID 134968861

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone (CID 132539540) is [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1C[C@H]1NS(=O)(=O)Oc2ccccc21.
What is the InChIKey of [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone?
The InChIKey is RBLDBEWKBCNDBN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-21(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-19-18-12-6-7-13-20(18)26-27(24,25)22-19/h1-13,19,22H,14H2/t19-/m1/s1.
What are the key properties of [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone?
[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone has a molecular weight of 379.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 132539540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).