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

C28H22ClF4N7O2S — CID 155531768

IUPACN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1F
InChIInChI=1S/C28H22ClF4N7O2S/c29-20-6-2-1-5-19(20)25-37-24-26(35-16-36-27(24)40(25)18-9-10-23(34-15-18)28(31,32)33)39-13-11-17(12-14-39)38-43(41,42)22-8-4-3-7-21(22)30/h1-10,15-17,38H,11-14H2
InChIKeyONXOTJRJQKYTIF-UHFFFAOYSA-N
MW632.04 g/mol
LogP5.64
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide (PubChem CID 155531768) has the molecular formula C28H22ClF4N7O2S and a molecular weight of 632.04 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
PubChem CID155531768
Molecular FormulaC28H22ClF4N7O2S
Molecular Weight632.04 g/mol
Exact Mass631.12
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1F
InChIInChI=1S/C28H22ClF4N7O2S/c29-20-6-2-1-5-19(20)25-37-24-26(35-16-36-27(24)40(25)18-9-10-23(34-15-18)28(31,32)33)39-13-11-17(12-14-39)38-43(41,42)22-8-4-3-7-21(22)30/h1-10,15-17,38H,11-14H2
InChIKeyONXOTJRJQKYTIF-UHFFFAOYSA-N
XLogP5.64
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.04
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide (CID 155531768) is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1F.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
The InChIKey is ONXOTJRJQKYTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N7O2S/c29-20-6-2-1-5-19(20)25-37-24-26(35-16-36-27(24)40(25)18-9-10-23(34-15-18)28(31,32)33)39-13-11-17(12-14-39)38-43(41,42)22-8-4-3-7-21(22)30/h1-10,15-17,38H,11-14H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide has a molecular weight of 632.04 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 155531768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).