N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

C28H22Cl2F2N6O2S — CID 135156501

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22Cl2F2N6O2S/c29-17-5-7-19(8-6-17)38-26(21-3-1-2-4-22(21)30)35-25-27(33-16-34-28(25)38)37-13-11-18(12-14-37)36-41(39,40)20-9-10-23(31)24(32)15-20/h1-10,15-16,18,36H,11-14H2
InChIKeyVMXLGWMKRLTPMJ-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]-3,4-difluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 135156501) 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]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID135156501
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]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22Cl2F2N6O2S/c29-17-5-7-19(8-6-17)38-26(21-3-1-2-4-22(21)30)35-25-27(33-16-34-28(25)38)37-13-11-18(12-14-37)36-41(39,40)20-9-10-23(31)24(32)15-20/h1-10,15-16,18,36H,11-14H2
InChIKeyVMXLGWMKRLTPMJ-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 135156501) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is VMXLGWMKRLTPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F2N6O2S/c29-17-5-7-19(8-6-17)38-26(21-3-1-2-4-22(21)30)35-25-27(33-16-34-28(25)38)37-13-11-18(12-14-37)36-41(39,40)20-9-10-23(31)24(32)15-20/h1-10,15-16,18,36H,11-14H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-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]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135156501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).