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

C24H22N2O3S — CID 71447909

IUPAC3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC12
InChIInChI=1S/C24H22N2O3S/c1-17-7-5-6-10-21(17)24-22-15-26(16-23(22)29-25-24)30(27,28)20-13-11-19(12-14-20)18-8-3-2-4-9-18/h2-14,22-23H,15-16H2,1H3
InChIKeyYHZGTYAZCNIXJK-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.09
Rot. Bonds4

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

3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71447909) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71447909
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC12
InChIInChI=1S/C24H22N2O3S/c1-17-7-5-6-10-21(17)24-22-15-26(16-23(22)29-25-24)30(27,28)20-13-11-19(12-14-20)18-8-3-2-4-9-18/h2-14,22-23H,15-16H2,1H3
InChIKeyYHZGTYAZCNIXJK-UHFFFAOYSA-N
XLogP4.09
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71447909) is 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC12.
What is the InChIKey of 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is YHZGTYAZCNIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-17-7-5-6-10-21(17)24-22-15-26(16-23(22)29-25-24)30(27,28)20-13-11-19(12-14-20)18-8-3-2-4-9-18/h2-14,22-23H,15-16H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 418.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71447909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).