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

C19H20N2O3S — CID 71447910

IUPAC3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4C)C3C2)c1
InChIInChI=1S/C19H20N2O3S/c1-13-6-5-8-15(10-13)25(22,23)21-11-17-18(12-21)24-20-19(17)16-9-4-3-7-14(16)2/h3-10,17-18H,11-12H2,1-2H3
InChIKeyWTDDYJLBNVEFFU-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.73
Rot. Bonds3

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

3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71447910) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71447910
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4C)C3C2)c1
InChIInChI=1S/C19H20N2O3S/c1-13-6-5-8-15(10-13)25(22,23)21-11-17-18(12-21)24-20-19(17)16-9-4-3-7-14(16)2/h3-10,17-18H,11-12H2,1-2H3
InChIKeyWTDDYJLBNVEFFU-UHFFFAOYSA-N
XLogP2.73
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.73
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-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71447910) is 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1cccc(S(=O)(=O)N2CC3ON=C(c4ccccc4C)C3C2)c1.
What is the InChIKey of 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is WTDDYJLBNVEFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-6-5-8-15(10-13)25(22,23)21-11-17-18(12-21)24-20-19(17)16-9-4-3-7-14(16)2/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 356.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71447910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).