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

C18H18N2O3S — CID 71447905

IUPAC5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)c1
InChIInChI=1S/C18H18N2O3S/c1-13-6-5-9-15(10-13)24(21,22)20-11-16-17(12-20)23-19-18(16)14-7-3-2-4-8-14/h2-10,16-17H,11-12H2,1H3
InChIKeyXODLTFCYMNEQEQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.42
Rot. Bonds3

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

5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71447905) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71447905
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)c1
InChIInChI=1S/C18H18N2O3S/c1-13-6-5-9-15(10-13)24(21,22)20-11-16-17(12-20)23-19-18(16)14-7-3-2-4-8-14/h2-10,16-17H,11-12H2,1H3
InChIKeyXODLTFCYMNEQEQ-UHFFFAOYSA-N
XLogP2.42
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71447905) is 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)c1.
What is the InChIKey of 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is XODLTFCYMNEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-6-5-9-15(10-13)24(21,22)20-11-16-17(12-20)23-19-18(16)14-7-3-2-4-8-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 342.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71447905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).