3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine

C11H15BrN2O3S — CID 64598277

IUPAC3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine
SMILESCOCC1CCN(S(=O)(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C11H15BrN2O3S/c1-17-8-9-2-3-14(7-9)18(15,16)11-4-10(12)5-13-6-11/h4-6,9H,2-3,7-8H2,1H3
InChIKeyNSMQASXINWIQMR-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.50
Rot. Bonds4

About 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine

3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine (PubChem CID 64598277) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine
PubChem CID64598277
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine
SMILESCOCC1CCN(S(=O)(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C11H15BrN2O3S/c1-17-8-9-2-3-14(7-9)18(15,16)11-4-10(12)5-13-6-11/h4-6,9H,2-3,7-8H2,1H3
InChIKeyNSMQASXINWIQMR-UHFFFAOYSA-N
XLogP1.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine?
The IUPAC name of 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine (CID 64598277) is 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine?
The canonical SMILES for 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine is COCC1CCN(S(=O)(=O)c2cncc(Br)c2)C1.
What is the InChIKey of 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine?
The InChIKey is NSMQASXINWIQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-17-8-9-2-3-14(7-9)18(15,16)11-4-10(12)5-13-6-11/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine?
3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine has a molecular weight of 335.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 64598277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).