4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine

C15H16BrFN4O2S — CID 100761954

IUPAC4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESNc1nccc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3F)C2)n1
InChIInChI=1S/C15H16BrFN4O2S/c16-11-3-4-14(12(17)8-11)24(22,23)21-7-1-2-10(9-21)13-5-6-19-15(18)20-13/h3-6,8,10H,1-2,7,9H2,(H2,18,19,20)/t10-/m1/s1
InChIKeyZYLYKZKJVQMFSB-SNVBAGLBSA-N
MW415.29 g/mol
LogP2.53
Rot. Bonds3

About 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine

4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 100761954) has the molecular formula C15H16BrFN4O2S and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID100761954
Molecular FormulaC15H16BrFN4O2S
Molecular Weight415.29 g/mol
Exact Mass414.02
IUPAC Name4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESNc1nccc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3F)C2)n1
InChIInChI=1S/C15H16BrFN4O2S/c16-11-3-4-14(12(17)8-11)24(22,23)21-7-1-2-10(9-21)13-5-6-19-15(18)20-13/h3-6,8,10H,1-2,7,9H2,(H2,18,19,20)/t10-/m1/s1
InChIKeyZYLYKZKJVQMFSB-SNVBAGLBSA-N
XLogP2.53
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (CID 100761954) is 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is Nc1nccc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3F)C2)n1.
What is the InChIKey of 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ZYLYKZKJVQMFSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BrFN4O2S/c16-11-3-4-14(12(17)8-11)24(22,23)21-7-1-2-10(9-21)13-5-6-19-15(18)20-13/h3-6,8,10H,1-2,7,9H2,(H2,18,19,20)/t10-/m1/s1.
What are the key properties of 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 415.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 100761954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).