3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

C17H22N2O3S — CID 50809457

IUPAC3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCc1ccccc1S(=O)(=O)N1CCCC1c1cc(C(C)C)on1
InChIInChI=1S/C17H22N2O3S/c1-12(2)16-11-14(18-22-16)15-8-6-10-19(15)23(20,21)17-9-5-4-7-13(17)3/h4-5,7,9,11-12,15H,6,8,10H2,1-3H3
InChIKeyALSKHYAUEIAIHP-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.63
Rot. Bonds4

About 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (PubChem CID 50809457) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
PubChem CID50809457
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCc1ccccc1S(=O)(=O)N1CCCC1c1cc(C(C)C)on1
InChIInChI=1S/C17H22N2O3S/c1-12(2)16-11-14(18-22-16)15-8-6-10-19(15)23(20,21)17-9-5-4-7-13(17)3/h4-5,7,9,11-12,15H,6,8,10H2,1-3H3
InChIKeyALSKHYAUEIAIHP-UHFFFAOYSA-N
XLogP3.63
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The IUPAC name of 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (CID 50809457) is 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The canonical SMILES for 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is Cc1ccccc1S(=O)(=O)N1CCCC1c1cc(C(C)C)on1.
What is the InChIKey of 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The InChIKey is ALSKHYAUEIAIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12(2)16-11-14(18-22-16)15-8-6-10-19(15)23(20,21)17-9-5-4-7-13(17)3/h4-5,7,9,11-12,15H,6,8,10H2,1-3H3.
What are the key properties of 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole has a molecular weight of 334.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 50809457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).