5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine

C12H18BrN3O3S — CID 64582955

IUPAC5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
SMILESCNc1ncc(Br)cc1S(=O)(=O)N1CCC(COC)C1
InChIInChI=1S/C12H18BrN3O3S/c1-14-12-11(5-10(13)6-15-12)20(17,18)16-4-3-9(7-16)8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyJKORCDSTNXEPTA-UHFFFAOYSA-N
MW364.27 g/mol
LogP1.54
Rot. Bonds5

About 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine

5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine (PubChem CID 64582955) has the molecular formula C12H18BrN3O3S and a molecular weight of 364.27 g/mol. Its IUPAC name is 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
PubChem CID64582955
Molecular FormulaC12H18BrN3O3S
Molecular Weight364.27 g/mol
Exact Mass363.03
IUPAC Name5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
SMILESCNc1ncc(Br)cc1S(=O)(=O)N1CCC(COC)C1
InChIInChI=1S/C12H18BrN3O3S/c1-14-12-11(5-10(13)6-15-12)20(17,18)16-4-3-9(7-16)8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyJKORCDSTNXEPTA-UHFFFAOYSA-N
XLogP1.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine?
The IUPAC name of 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine (CID 64582955) is 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine?
The canonical SMILES for 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine is CNc1ncc(Br)cc1S(=O)(=O)N1CCC(COC)C1.
What is the InChIKey of 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine?
The InChIKey is JKORCDSTNXEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S/c1-14-12-11(5-10(13)6-15-12)20(17,18)16-4-3-9(7-16)8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine?
5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine has a molecular weight of 364.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine is sourced from PubChem (CID 64582955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).