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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Related Compounds

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
CID 135156137
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)pyridin-3-yl]urea
CID 135156251
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)pyridin-3-yl]piperazine-1-carboxamide
CID 135156278
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
CID 135156443
N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156452
US20230271939, Example 11
CID 166888954
3-Chloro-N-({3-[(4-ethoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)benzene-1-sulfonamide
CID 16031292
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
CID 155514667
1-(3-Methoxyphenyl)sulfonyl-2-phenyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 162656454
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 57344994

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).