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

C28H24Cl2N6O2S — CID 71460978

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H24Cl2N6O2S/c29-19-10-12-21(13-11-19)36-26(23-8-4-5-9-24(23)30)33-25-27(31-18-32-28(25)36)35-16-14-20(15-17-35)34-39(37,38)22-6-2-1-3-7-22/h1-13,18,20,34H,14-17H2
InChIKeyVTAYCQBRFIDJBA-UHFFFAOYSA-N
MW579.51 g/mol
LogP5.74
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 71460978) has the molecular formula C28H24Cl2N6O2S and a molecular weight of 579.51 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID71460978
Molecular FormulaC28H24Cl2N6O2S
Molecular Weight579.51 g/mol
Exact Mass578.11
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H24Cl2N6O2S/c29-19-10-12-21(13-11-19)36-26(23-8-4-5-9-24(23)30)33-25-27(31-18-32-28(25)36)35-16-14-20(15-17-35)34-39(37,38)22-6-2-1-3-7-22/h1-13,18,20,34H,14-17H2
InChIKeyVTAYCQBRFIDJBA-UHFFFAOYSA-N
XLogP5.74
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 55.74
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]benzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide (CID 71460978) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is VTAYCQBRFIDJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O2S/c29-19-10-12-21(13-11-19)36-26(23-8-4-5-9-24(23)30)33-25-27(31-18-32-28(25)36)35-16-14-20(15-17-35)34-39(37,38)22-6-2-1-3-7-22/h1-13,18,20,34H,14-17H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 579.51 g/mol, XLogP of 5.74, 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]benzenesulfonamide is sourced from PubChem (CID 71460978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).