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

C20H22N2O3S — CID 71447911

IUPAC3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCCCc1ccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)cc1
InChIInChI=1S/C20H22N2O3S/c1-2-6-15-9-11-17(12-10-15)26(23,24)22-13-18-19(14-22)25-21-20(18)16-7-4-3-5-8-16/h3-5,7-12,18-19H,2,6,13-14H2,1H3
InChIKeyRQGGXXANGATZCL-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.06
Rot. Bonds5

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

3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71447911) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71447911
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCCCc1ccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)cc1
InChIInChI=1S/C20H22N2O3S/c1-2-6-15-9-11-17(12-10-15)26(23,24)22-13-18-19(14-22)25-21-20(18)16-7-4-3-5-8-16/h3-5,7-12,18-19H,2,6,13-14H2,1H3
InChIKeyRQGGXXANGATZCL-UHFFFAOYSA-N
XLogP3.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71447911) is 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is CCCc1ccc(S(=O)(=O)N2CC3ON=C(c4ccccc4)C3C2)cc1.
What is the InChIKey of 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is RQGGXXANGATZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-6-15-9-11-17(12-10-15)26(23,24)22-13-18-19(14-22)25-21-20(18)16-7-4-3-5-8-16/h3-5,7-12,18-19H,2,6,13-14H2,1H3.
What are the key properties of 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 370.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(4-propylphenyl)sulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71447911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).