3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine

C17H19BrN2O4S — CID 129417204

IUPAC3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](Oc2ncccc2Br)C1
InChIInChI=1S/C17H19BrN2O4S/c1-12-5-6-15(23-2)16(10-12)25(21,22)20-9-7-13(11-20)24-17-14(18)4-3-8-19-17/h3-6,8,10,13H,7,9,11H2,1-2H3/t13-/m1/s1
InChIKeyMCUJRBFDJWNGPX-CYBMUJFWSA-N
MW427.32 g/mol
LogP3.00
Rot. Bonds5

About 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine

3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine (PubChem CID 129417204) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine.

Molecular Properties

Compound Name3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
PubChem CID129417204
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](Oc2ncccc2Br)C1
InChIInChI=1S/C17H19BrN2O4S/c1-12-5-6-15(23-2)16(10-12)25(21,22)20-9-7-13(11-20)24-17-14(18)4-3-8-19-17/h3-6,8,10,13H,7,9,11H2,1-2H3/t13-/m1/s1
InChIKeyMCUJRBFDJWNGPX-CYBMUJFWSA-N
XLogP3.00
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine?
The IUPAC name of 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine (CID 129417204) is 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine.
What is the SMILES notation for 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine?
The canonical SMILES for 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine is COc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](Oc2ncccc2Br)C1.
What is the InChIKey of 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine?
The InChIKey is MCUJRBFDJWNGPX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-12-5-6-15(23-2)16(10-12)25(21,22)20-9-7-13(11-20)24-17-14(18)4-3-8-19-17/h3-6,8,10,13H,7,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine?
3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine has a molecular weight of 427.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine is sourced from PubChem (CID 129417204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).