5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C17H15FN2O3S — CID 71729756

IUPAC5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESO=S(=O)(c1ccccc1)N1CC2ON=C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C17H15FN2O3S/c18-13-8-6-12(7-9-13)17-15-10-20(11-16(15)23-19-17)24(21,22)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2
InChIKeyWGCLYCBATHNUSO-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.25
Rot. Bonds3

About 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71729756) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71729756
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESO=S(=O)(c1ccccc1)N1CC2ON=C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C17H15FN2O3S/c18-13-8-6-12(7-9-13)17-15-10-20(11-16(15)23-19-17)24(21,22)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2
InChIKeyWGCLYCBATHNUSO-UHFFFAOYSA-N
XLogP2.25
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71729756) is 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is O=S(=O)(c1ccccc1)N1CC2ON=C(c3ccc(F)cc3)C2C1.
What is the InChIKey of 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is WGCLYCBATHNUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-13-8-6-12(7-9-13)17-15-10-20(11-16(15)23-19-17)24(21,22)14-4-2-1-3-5-14/h1-9,15-16H,10-11H2.
What are the key properties of 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 346.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71729756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).