N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide

C28H23Cl2FN6O2S — CID 135156190

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIInChI=1S/C28H23Cl2FN6O2S/c29-18-9-11-20(12-10-18)37-26(21-5-1-2-6-22(21)30)34-25-27(32-17-33-28(25)37)36-15-13-19(14-16-36)35-40(38,39)24-8-4-3-7-23(24)31/h1-12,17,19,35H,13-16H2
InChIKeyMSZXYSHOTKQCIZ-UHFFFAOYSA-N
MW597.50 g/mol
LogP5.88
Rot. Bonds6

About N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide (PubChem CID 135156190) has the molecular formula C28H23Cl2FN6O2S and a molecular weight of 597.50 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
PubChem CID135156190
Molecular FormulaC28H23Cl2FN6O2S
Molecular Weight597.50 g/mol
Exact Mass596.10
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIInChI=1S/C28H23Cl2FN6O2S/c29-18-9-11-20(12-10-18)37-26(21-5-1-2-6-22(21)30)34-25-27(32-17-33-28(25)37)36-15-13-19(14-16-36)35-40(38,39)24-8-4-3-7-23(24)31/h1-12,17,19,35H,13-16H2
InChIKeyMSZXYSHOTKQCIZ-UHFFFAOYSA-N
XLogP5.88
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide (CID 135156190) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The InChIKey is MSZXYSHOTKQCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN6O2S/c29-18-9-11-20(12-10-18)37-26(21-5-1-2-6-22(21)30)34-25-27(32-17-33-28(25)37)36-15-13-19(14-16-36)35-40(38,39)24-8-4-3-7-23(24)31/h1-12,17,19,35H,13-16H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide has a molecular weight of 597.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 135156190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).