(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

C19H19NO4S — CID 134865521

IUPAC(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@H](c2ccccc2)N2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C19H19NO4S/c21-19-17-11-16(25(22,23)15-9-5-2-6-10-15)12-20(17)18(13-24-19)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-,18+/m0/s1
InChIKeyFOLZGMCEKJGIGL-OKZBNKHCSA-N
MW357.43 g/mol
LogP2.20
Rot. Bonds3

About (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 134865521) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID134865521
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@H](c2ccccc2)N2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C19H19NO4S/c21-19-17-11-16(25(22,23)15-9-5-2-6-10-15)12-20(17)18(13-24-19)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-,18+/m0/s1
InChIKeyFOLZGMCEKJGIGL-OKZBNKHCSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 134865521) is (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is O=C1OC[C@H](c2ccccc2)N2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@H]12.
What is the InChIKey of (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is FOLZGMCEKJGIGL-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-19-17-11-16(25(22,23)15-9-5-2-6-10-15)12-20(17)18(13-24-19)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-,18+/m0/s1.
What are the key properties of (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 357.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 134865521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).