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

C22H20N2O3S — CID 71448622

IUPAC3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc4ccccc4c3)CC12
InChIInChI=1S/C22H20N2O3S/c1-15-6-2-5-9-19(15)22-20-13-24(14-21(20)27-23-22)28(25,26)18-11-10-16-7-3-4-8-17(16)12-18/h2-12,20-21H,13-14H2,1H3
InChIKeyAYFXMONYLCCEQZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.57
Rot. Bonds3

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

3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71448622) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71448622
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc4ccccc4c3)CC12
InChIInChI=1S/C22H20N2O3S/c1-15-6-2-5-9-19(15)22-20-13-24(14-21(20)27-23-22)28(25,26)18-11-10-16-7-3-4-8-17(16)12-18/h2-12,20-21H,13-14H2,1H3
InChIKeyAYFXMONYLCCEQZ-UHFFFAOYSA-N
XLogP3.57
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71447575
5-(4-Fluoro-2-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71447927
5-(4-Fluorophenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71448093
5-(4-Fluorophenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71448562
5-(2-Fluoro-5-methylphenyl)sulfonyl-3-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71728825
5-(4-Fluoro-2-methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71728834
5-(Benzenesulfonyl)-3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71729756
N-benzyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide
CID 3292080
5-(3-Methylphenyl)sulfonyl-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71447905
3-(2-Methylphenyl)-5-(4-phenylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71447909
3-(2-Methylphenyl)-5-(3-methylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71447910
3-Phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 71447911

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71448622) is 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is Cc1ccccc1C1=NOC2CN(S(=O)(=O)c3ccc4ccccc4c3)CC12.
What is the InChIKey of 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is AYFXMONYLCCEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-6-2-5-9-19(15)22-20-13-24(14-21(20)27-23-22)28(25,26)18-11-10-16-7-3-4-8-17(16)12-18/h2-12,20-21H,13-14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(2-methylphenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 392.48 g/mol, XLogP of 3.57, 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-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71448622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).