2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid

C13H18BrN3O5S — CID 166334751

IUPAC2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C13H18BrN3O5S/c1-22-11(13(18)19)8-2-4-17(5-3-8)23(20,21)10-6-9(14)7-16-12(10)15/h6-8,11H,2-5H2,1H3,(H2,15,16)(H,18,19)
InChIKeyOLRMLFRCVUWWHJ-UHFFFAOYSA-N
MW408.27 g/mol
LogP0.93
Rot. Bonds5

About 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid

2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid (PubChem CID 166334751) has the molecular formula C13H18BrN3O5S and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid
PubChem CID166334751
Molecular FormulaC13H18BrN3O5S
Molecular Weight408.27 g/mol
Exact Mass407.02
IUPAC Name2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C13H18BrN3O5S/c1-22-11(13(18)19)8-2-4-17(5-3-8)23(20,21)10-6-9(14)7-16-12(10)15/h6-8,11H,2-5H2,1H3,(H2,15,16)(H,18,19)
InChIKeyOLRMLFRCVUWWHJ-UHFFFAOYSA-N
XLogP0.93
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid (CID 166334751) is 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1.
What is the InChIKey of 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is OLRMLFRCVUWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O5S/c1-22-11(13(18)19)8-2-4-17(5-3-8)23(20,21)10-6-9(14)7-16-12(10)15/h6-8,11H,2-5H2,1H3,(H2,15,16)(H,18,19).
What are the key properties of 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 408.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 166334751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).