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

C28H23Cl2FN6O2S — CID 135156382

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H23Cl2FN6O2S/c29-18-5-9-21(10-6-18)37-26(23-3-1-2-4-24(23)30)34-25-27(32-17-33-28(25)37)36-15-13-20(14-16-36)35-40(38,39)22-11-7-19(31)8-12-22/h1-12,17,20,35H,13-16H2
InChIKeySEIWOXCZYWIJGL-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]-4-fluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 135156382) 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]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID135156382
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]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H23Cl2FN6O2S/c29-18-5-9-21(10-6-18)37-26(23-3-1-2-4-24(23)30)34-25-27(32-17-33-28(25)37)36-15-13-20(14-16-36)35-40(38,39)22-11-7-19(31)8-12-22/h1-12,17,20,35H,13-16H2
InChIKeySEIWOXCZYWIJGL-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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Related Compounds

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzenesulfonamide
CID 71460978
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 135156190
6-(4-Butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]purine
CID 135156439
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine
CID 135156440
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]purine
CID 135156445
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine
CID 135156469

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 135156382) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is SEIWOXCZYWIJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN6O2S/c29-18-5-9-21(10-6-18)37-26(23-3-1-2-4-24(23)30)34-25-27(32-17-33-28(25)37)36-15-13-20(14-16-36)35-40(38,39)22-11-7-19(31)8-12-22/h1-12,17,20,35H,13-16H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 135156382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).