3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C15H19ClN2O4S — CID 74503588

IUPAC3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCS(=O)(=O)N1CC2OC(=O)N(CCc3cccc(Cl)c3)C2C1
InChIInChI=1S/C15H19ClN2O4S/c1-2-23(20,21)17-9-13-14(10-17)22-15(19)18(13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13-14H,2,6-7,9-10H2,1H3
InChIKeyIIJLMCNALYWGPH-UHFFFAOYSA-N
MW358.85 g/mol
LogP1.74
Rot. Bonds5

About 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 74503588) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID74503588
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCS(=O)(=O)N1CC2OC(=O)N(CCc3cccc(Cl)c3)C2C1
InChIInChI=1S/C15H19ClN2O4S/c1-2-23(20,21)17-9-13-14(10-17)22-15(19)18(13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13-14H,2,6-7,9-10H2,1H3
InChIKeyIIJLMCNALYWGPH-UHFFFAOYSA-N
XLogP1.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 74503588) is 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCS(=O)(=O)N1CC2OC(=O)N(CCc3cccc(Cl)c3)C2C1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is IIJLMCNALYWGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-2-23(20,21)17-9-13-14(10-17)22-15(19)18(13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13-14H,2,6-7,9-10H2,1H3.
What are the key properties of 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 358.85 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 74503588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).