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

C23H22Cl2N6O2S — CID 71462714

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22Cl2N6O2S/c1-34(32,33)29-16-10-12-30(13-11-16)22-20-23(27-14-26-22)31(17-8-6-15(24)7-9-17)21(28-20)18-4-2-3-5-19(18)25/h2-9,14,16,29H,10-13H2,1H3
InChIKeyGTUBFFSVRFOGEG-UHFFFAOYSA-N
MW517.44 g/mol
LogP4.31
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 71462714) has the molecular formula C23H22Cl2N6O2S and a molecular weight of 517.44 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide
PubChem CID71462714
Molecular FormulaC23H22Cl2N6O2S
Molecular Weight517.44 g/mol
Exact Mass516.09
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22Cl2N6O2S/c1-34(32,33)29-16-10-12-30(13-11-16)22-20-23(27-14-26-22)31(17-8-6-15(24)7-9-17)21(28-20)18-4-2-3-5-19(18)25/h2-9,14,16,29H,10-13H2,1H3
InChIKeyGTUBFFSVRFOGEG-UHFFFAOYSA-N
XLogP4.31
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(9-(4-chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide
CID 10052040
Diphenyl purine derivative 2
CID 72713199
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
N-(3-(((2-(6-Chloro-7-fluoro-1H-benzo[d]imidazol-2-yl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)-N-methylmethanesulfonamide
CID 162368309
N-Desethyl otenabant
CID 10480380
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide (CID 71462714) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is GTUBFFSVRFOGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2S/c1-34(32,33)29-16-10-12-30(13-11-16)22-20-23(27-14-26-22)31(17-8-6-15(24)7-9-17)21(28-20)18-4-2-3-5-19(18)25/h2-9,14,16,29H,10-13H2,1H3.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 517.44 g/mol, XLogP of 4.31, 5 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]methanesulfonamide is sourced from PubChem (CID 71462714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).