3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide

C24H25BrN6O3S — CID 52946356

IUPAC3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br
InChIInChI=1S/C24H25BrN6O3S/c1-15-10-17(13-26)11-16(2)22(15)34-23-21(25)14-28-24(30-23)29-18-6-8-31(9-7-18)19-4-3-5-20(12-19)35(27,32)33/h3-5,10-12,14,18H,6-9H2,1-2H3,(H2,27,32,33)(H,28,29,30)
InChIKeyLOSVSQZYWMNMOM-UHFFFAOYSA-N
MW557.47 g/mol
LogP4.25
Rot. Bonds6

About 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide

3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide (PubChem CID 52946356) has the molecular formula C24H25BrN6O3S and a molecular weight of 557.47 g/mol. Its IUPAC name is 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide
PubChem CID52946356
Molecular FormulaC24H25BrN6O3S
Molecular Weight557.47 g/mol
Exact Mass556.09
IUPAC Name3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br
InChIInChI=1S/C24H25BrN6O3S/c1-15-10-17(13-26)11-16(2)22(15)34-23-21(25)14-28-24(30-23)29-18-6-8-31(9-7-18)19-4-3-5-20(12-19)35(27,32)33/h3-5,10-12,14,18H,6-9H2,1-2H3,(H2,27,32,33)(H,28,29,30)
InChIKeyLOSVSQZYWMNMOM-UHFFFAOYSA-N
XLogP4.25
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide (CID 52946356) is 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br.
What is the InChIKey of 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
The InChIKey is LOSVSQZYWMNMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O3S/c1-15-10-17(13-26)11-16(2)22(15)34-23-21(25)14-28-24(30-23)29-18-6-8-31(9-7-18)19-4-3-5-20(12-19)35(27,32)33/h3-5,10-12,14,18H,6-9H2,1-2H3,(H2,27,32,33)(H,28,29,30).
What are the key properties of 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide has a molecular weight of 557.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 52946356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).