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

C15H16BrFN4O2S — CID 100761949

IUPAC4-[(3S)-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-/m0/s1
InChIKeyZYLYKZKJVQMFSB-JTQLQIEISA-N
MW415.29 g/mol
LogP2.53
Rot. Bonds3

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

4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 100761949) has the molecular formula C15H16BrFN4O2S and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID100761949
Molecular FormulaC15H16BrFN4O2S
Molecular Weight415.29 g/mol
Exact Mass414.02
IUPAC Name4-[(3S)-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-/m0/s1
InChIKeyZYLYKZKJVQMFSB-JTQLQIEISA-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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Related Compounds

4-bromo-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzenesulfonamide
CID 1987138
4-amino-N-[4-[(E)-2-(2-fluorophenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
CID 5337444
4-amino-N-[4-[(E)-2-(3-bromophenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
CID 5728957
(R)-5-bromo-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methylpyrimidine
CID 130305012
4-bromo-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465698
Benzenesulfonamide, 4-amino-N-(5-bromo-4-methyl-2-pyrimidinyl)-
CID 227298
4-[1-(4-Bromophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137646378
N'-(4-bromophenyl)sulfonyl-N-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidine-1-carboximidamide
CID 1621061
N'-[(4-bromophenyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)-4-methylpiperidine-1-carboximidamide
CID 5554720
4-fluoro-N-(((1r,4r)-4-(((4-(methylamino)-6-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)cyclohexyl)methyl)benzenesulfonamide
CID 72815568
4-[(4-bromophenyl)methylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 4666169
4-amino-N-[4-[2-(2-fluorophenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
CID 2877035

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine (CID 100761949) is 4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-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-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ZYLYKZKJVQMFSB-JTQLQIEISA-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-/m0/s1.
What are the key properties of 4-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine?
4-[(3S)-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-[(3S)-1-(4-bromo-2-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 100761949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).