N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide

C28H23ClF3N7O3S — CID 155514861

IUPACN-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccccc1F
InChIInChI=1S/C28H23ClF3N7O3S/c29-20-6-2-1-5-19(20)25-36-24-26(34-16-35-27(24)39(25)18-9-10-23(33-15-18)42-28(31)32)38-13-11-17(12-14-38)37-43(40,41)22-8-4-3-7-21(22)30/h1-10,15-17,28,37H,11-14H2
InChIKeyNDFFPAGCAQPORU-UHFFFAOYSA-N
MW630.05 g/mol
LogP5.22
Rot. Bonds8

About N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide (PubChem CID 155514861) has the molecular formula C28H23ClF3N7O3S and a molecular weight of 630.05 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
PubChem CID155514861
Molecular FormulaC28H23ClF3N7O3S
Molecular Weight630.05 g/mol
Exact Mass629.12
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccccc1F
InChIInChI=1S/C28H23ClF3N7O3S/c29-20-6-2-1-5-19(20)25-36-24-26(34-16-35-27(24)39(25)18-9-10-23(33-15-18)42-28(31)32)38-13-11-17(12-14-38)37-43(40,41)22-8-4-3-7-21(22)30/h1-10,15-17,28,37H,11-14H2
InChIKeyNDFFPAGCAQPORU-UHFFFAOYSA-N
XLogP5.22
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.05
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide (CID 155514861) is N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccccc1F.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The InChIKey is NDFFPAGCAQPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N7O3S/c29-20-6-2-1-5-19(20)25-36-24-26(34-16-35-27(24)39(25)18-9-10-23(33-15-18)42-28(31)32)38-13-11-17(12-14-38)37-43(40,41)22-8-4-3-7-21(22)30/h1-10,15-17,28,37H,11-14H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide has a molecular weight of 630.05 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 155514861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).