(5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole

C13H15BrN2O3S — CID 58126130

IUPAC(5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
SMILESO=S(=O)(c1ccc([C@H]2CC(Br)=NO2)cc1)N1CCCC1
InChIInChI=1S/C13H15BrN2O3S/c14-13-9-12(19-15-13)10-3-5-11(6-4-10)20(17,18)16-7-1-2-8-16/h3-6,12H,1-2,7-9H2/t12-/m1/s1
InChIKeyIMCKITSRAZZRNK-GFCCVEGCSA-N
MW359.25 g/mol
LogP2.64
Rot. Bonds3

About (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole

(5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 58126130) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID58126130
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name(5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
SMILESO=S(=O)(c1ccc([C@H]2CC(Br)=NO2)cc1)N1CCCC1
InChIInChI=1S/C13H15BrN2O3S/c14-13-9-12(19-15-13)10-3-5-11(6-4-10)20(17,18)16-7-1-2-8-16/h3-6,12H,1-2,7-9H2/t12-/m1/s1
InChIKeyIMCKITSRAZZRNK-GFCCVEGCSA-N
XLogP2.64
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole (CID 58126130) is (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole is O=S(=O)(c1ccc([C@H]2CC(Br)=NO2)cc1)N1CCCC1.
What is the InChIKey of (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is IMCKITSRAZZRNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c14-13-9-12(19-15-13)10-3-5-11(6-4-10)20(17,18)16-7-1-2-8-16/h3-6,12H,1-2,7-9H2/t12-/m1/s1.
What are the key properties of (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 359.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).