(4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H18N2O4S — CID 56775197

IUPAC(4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2N1c1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-18-13-24-17-12-19(25(22,23)15-9-5-2-6-10-15)11-16(17)20(18)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyORSFFLOQFWOJRB-SJORKVTESA-N
MW358.42 g/mol
LogP1.49
Rot. Bonds3

About (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775197) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775197
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2N1c1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-18-13-24-17-12-19(25(22,23)15-9-5-2-6-10-15)11-16(17)20(18)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyORSFFLOQFWOJRB-SJORKVTESA-N
XLogP1.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775197) is (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ORSFFLOQFWOJRB-SJORKVTESA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-18-13-24-17-12-19(25(22,23)15-9-5-2-6-10-15)11-16(17)20(18)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 358.42 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(benzenesulfonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).