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

C29H26Cl2N6O2S — CID 71459194

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H26Cl2N6O2S/c1-40(38,39)35-29(20-7-3-2-4-8-20)15-17-36(18-16-29)27-25-28(33-19-32-27)37(22-13-11-21(30)12-14-22)26(34-25)23-9-5-6-10-24(23)31/h2-14,19,35H,15-18H2,1H3
InChIKeyCYDCEEAUKMSWFL-UHFFFAOYSA-N
MW593.54 g/mol
LogP5.83
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide (PubChem CID 71459194) has the molecular formula C29H26Cl2N6O2S and a molecular weight of 593.54 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide
PubChem CID71459194
Molecular FormulaC29H26Cl2N6O2S
Molecular Weight593.54 g/mol
Exact Mass592.12
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H26Cl2N6O2S/c1-40(38,39)35-29(20-7-3-2-4-8-20)15-17-36(18-16-29)27-25-28(33-19-32-27)37(22-13-11-21(30)12-14-22)26(34-25)23-9-5-6-10-24(23)31/h2-14,19,35H,15-18H2,1H3
InChIKeyCYDCEEAUKMSWFL-UHFFFAOYSA-N
XLogP5.83
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 55.83
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]-4-phenylpiperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide (CID 71459194) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide?
The InChIKey is CYDCEEAUKMSWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O2S/c1-40(38,39)35-29(20-7-3-2-4-8-20)15-17-36(18-16-29)27-25-28(33-19-32-27)37(22-13-11-21(30)12-14-22)26(34-25)23-9-5-6-10-24(23)31/h2-14,19,35H,15-18H2,1H3.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]methanesulfonamide has a molecular weight of 593.54 g/mol, XLogP of 5.83, 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]-4-phenylpiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 71459194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).