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

C18H17FN2O3S — CID 71448562

IUPAC5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc(F)cc3)CC12
InChIInChI=1S/C18H17FN2O3S/c1-12-4-2-3-5-15(12)18-16-10-21(11-17(16)24-20-18)25(22,23)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3
InChIKeyNWHHESQZLBQUIP-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.56
Rot. Bonds3

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

5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71448562) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71448562
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc(F)cc3)CC12
InChIInChI=1S/C18H17FN2O3S/c1-12-4-2-3-5-15(12)18-16-10-21(11-17(16)24-20-18)25(22,23)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3
InChIKeyNWHHESQZLBQUIP-UHFFFAOYSA-N
XLogP2.56
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71448562) is 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc(F)cc3)CC12.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is NWHHESQZLBQUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-12-4-2-3-5-15(12)18-16-10-21(11-17(16)24-20-18)25(22,23)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 360.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71448562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).