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

C24H26N6O3S — CID 24958032

IUPAC3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1
InChIInChI=1S/C24H26N6O3S/c1-16-12-18(15-25)13-17(2)23(16)33-22-6-9-27-24(29-22)28-19-7-10-30(11-8-19)20-4-3-5-21(14-20)34(26,31)32/h3-6,9,12-14,19H,7-8,10-11H2,1-2H3,(H2,26,31,32)(H,27,28,29)
InChIKeyIFFFQXHYYYTCCU-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.49
Rot. Bonds6

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

3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide (PubChem CID 24958032) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide
PubChem CID24958032
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1
InChIInChI=1S/C24H26N6O3S/c1-16-12-18(15-25)13-17(2)23(16)33-22-6-9-27-24(29-22)28-19-7-10-30(11-8-19)20-4-3-5-21(14-20)34(26,31)32/h3-6,9,12-14,19H,7-8,10-11H2,1-2H3,(H2,26,31,32)(H,27,28,29)
InChIKeyIFFFQXHYYYTCCU-UHFFFAOYSA-N
XLogP3.49
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide (CID 24958032) is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1.
What is the InChIKey of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
The InChIKey is IFFFQXHYYYTCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-16-12-18(15-25)13-17(2)23(16)33-22-6-9-27-24(29-22)28-19-7-10-30(11-8-19)20-4-3-5-21(14-20)34(26,31)32/h3-6,9,12-14,19H,7-8,10-11H2,1-2H3,(H2,26,31,32)(H,27,28,29).
What are the key properties of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide?
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide has a molecular weight of 478.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24958032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).