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

C19H19FN2O3S — CID 71728825

IUPAC5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccc(F)c(S(=O)(=O)N2CC3ON=C(c4ccccc4C)C3C2)c1
InChIInChI=1S/C19H19FN2O3S/c1-12-7-8-16(20)18(9-12)26(23,24)22-10-15-17(11-22)25-21-19(15)14-6-4-3-5-13(14)2/h3-9,15,17H,10-11H2,1-2H3
InChIKeyTXBHFFCJEXRMKK-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.87
Rot. Bonds3

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

5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71728825) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71728825
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccc(F)c(S(=O)(=O)N2CC3ON=C(c4ccccc4C)C3C2)c1
InChIInChI=1S/C19H19FN2O3S/c1-12-7-8-16(20)18(9-12)26(23,24)22-10-15-17(11-22)25-21-19(15)14-6-4-3-5-13(14)2/h3-9,15,17H,10-11H2,1-2H3
InChIKeyTXBHFFCJEXRMKK-UHFFFAOYSA-N
XLogP2.87
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71728825) is 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1ccc(F)c(S(=O)(=O)N2CC3ON=C(c4ccccc4C)C3C2)c1.
What is the InChIKey of 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is TXBHFFCJEXRMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-12-7-8-16(20)18(9-12)26(23,24)22-10-15-17(11-22)25-21-19(15)14-6-4-3-5-13(14)2/h3-9,15,17H,10-11H2,1-2H3.
What are the key properties of 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 374.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).