benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate

C18H15N3O7S — CID 134450672

IUPACbenzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)N1C[C@H](c2nc(=O)[nH]o2)Oc2ccccc21
InChIInChI=1S/C18H15N3O7S/c22-17-19-16(28-20-17)15-10-21(13-8-4-5-9-14(13)27-15)29(24,25)18(23)26-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,22)/t15-/m1/s1
InChIKeyGFKOKRGROVCEHF-OAHLLOKOSA-N
MW417.40 g/mol
LogP1.97
Rot. Bonds4

About benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate

benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate (PubChem CID 134450672) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 g/mol. Its IUPAC name is benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
PubChem CID134450672
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC Namebenzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)N1C[C@H](c2nc(=O)[nH]o2)Oc2ccccc21
InChIInChI=1S/C18H15N3O7S/c22-17-19-16(28-20-17)15-10-21(13-8-4-5-9-14(13)27-15)29(24,25)18(23)26-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,22)/t15-/m1/s1
InChIKeyGFKOKRGROVCEHF-OAHLLOKOSA-N
XLogP1.97
TPSA131.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The IUPAC name of benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate (CID 134450672) is benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate.
What is the SMILES notation for benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The canonical SMILES for benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate is O=C(OCc1ccccc1)S(=O)(=O)N1C[C@H](c2nc(=O)[nH]o2)Oc2ccccc21.
What is the InChIKey of benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The InChIKey is GFKOKRGROVCEHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N3O7S/c22-17-19-16(28-20-17)15-10-21(13-8-4-5-9-14(13)27-15)29(24,25)18(23)26-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,22)/t15-/m1/s1.
What are the key properties of benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate has a molecular weight of 417.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate is sourced from PubChem (CID 134450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).