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

C28H22Cl2F2N6O2S — CID 135156470

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C28H22Cl2F2N6O2S/c29-17-5-8-20(9-6-17)38-26(21-3-1-2-4-22(21)30)35-25-27(33-16-34-28(25)38)37-13-11-19(12-14-37)36-41(39,40)24-10-7-18(31)15-23(24)32/h1-10,15-16,19,36H,11-14H2
InChIKeyJCGNKABWZNWWCR-UHFFFAOYSA-N
MW615.49 g/mol
LogP6.01
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 135156470) has the molecular formula C28H22Cl2F2N6O2S and a molecular weight of 615.49 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide
PubChem CID135156470
Molecular FormulaC28H22Cl2F2N6O2S
Molecular Weight615.49 g/mol
Exact Mass614.09
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C28H22Cl2F2N6O2S/c29-17-5-8-20(9-6-17)38-26(21-3-1-2-4-22(21)30)35-25-27(33-16-34-28(25)38)37-13-11-19(12-14-37)36-41(39,40)24-10-7-18(31)15-23(24)32/h1-10,15-16,19,36H,11-14H2
InChIKeyJCGNKABWZNWWCR-UHFFFAOYSA-N
XLogP6.01
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.49
LogP ≤ 56.01
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]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide (CID 135156470) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JCGNKABWZNWWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F2N6O2S/c29-17-5-8-20(9-6-17)38-26(21-3-1-2-4-22(21)30)35-25-27(33-16-34-28(25)38)37-13-11-19(12-14-37)36-41(39,40)24-10-7-18(31)15-23(24)32/h1-10,15-16,19,36H,11-14H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 615.49 g/mol, XLogP of 6.01, 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]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135156470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).