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

C25H27ClN6O3S — CID 24959498

IUPAC3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1
InChIInChI=1S/C25H27ClN6O3S/c1-16-11-18(14-27)12-17(2)24(16)35-23-5-8-29-25(31-23)30-20-6-9-32(10-7-20)15-19-3-4-21(13-22(19)26)36(28,33)34/h3-5,8,11-13,20H,6-7,9-10,15H2,1-2H3,(H2,28,33,34)(H,29,30,31)
InChIKeyWNAQTQAFQRRPDX-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.13
Rot. Bonds7

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

3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 24959498) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
PubChem CID24959498
Molecular FormulaC25H27ClN6O3S
Molecular Weight527.05 g/mol
Exact Mass526.16
IUPAC Name3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1
InChIInChI=1S/C25H27ClN6O3S/c1-16-11-18(14-27)12-17(2)24(16)35-23-5-8-29-25(31-23)30-20-6-9-32(10-7-20)15-19-3-4-21(13-22(19)26)36(28,33)34/h3-5,8,11-13,20H,6-7,9-10,15H2,1-2H3,(H2,28,33,34)(H,29,30,31)
InChIKeyWNAQTQAFQRRPDX-UHFFFAOYSA-N
XLogP4.13
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 24959498) is 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1.
What is the InChIKey of 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is WNAQTQAFQRRPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-16-11-18(14-27)12-17(2)24(16)35-23-5-8-29-25(31-23)30-20-6-9-32(10-7-20)15-19-3-4-21(13-22(19)26)36(28,33)34/h3-5,8,11-13,20H,6-7,9-10,15H2,1-2H3,(H2,28,33,34)(H,29,30,31).
What are the key properties of 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 527.05 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 24959498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).