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

C28H22ClF4N7O3S — CID 135156452

IUPACN-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22ClF4N7O3S/c29-20-4-2-1-3-19(20)25-37-24-26(35-15-36-27(24)40(25)17-5-8-23(34-14-17)43-28(32)33)39-11-9-16(10-12-39)38-44(41,42)18-6-7-21(30)22(31)13-18/h1-8,13-16,28,38H,9-12H2
InChIKeyMCXIURDZSUDTHQ-UHFFFAOYSA-N
MW648.04 g/mol
LogP5.36
Rot. Bonds8

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

N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 135156452) has the molecular formula C28H22ClF4N7O3S and a molecular weight of 648.04 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID135156452
Molecular FormulaC28H22ClF4N7O3S
Molecular Weight648.04 g/mol
Exact Mass647.11
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22ClF4N7O3S/c29-20-4-2-1-3-19(20)25-37-24-26(35-15-36-27(24)40(25)17-5-8-23(34-14-17)43-28(32)33)39-11-9-16(10-12-39)38-44(41,42)18-6-7-21(30)22(31)13-18/h1-8,13-16,28,38H,9-12H2
InChIKeyMCXIURDZSUDTHQ-UHFFFAOYSA-N
XLogP5.36
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.04
LogP ≤ 55.36
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]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 135156452) is N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is MCXIURDZSUDTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N7O3S/c29-20-4-2-1-3-19(20)25-37-24-26(35-15-36-27(24)40(25)17-5-8-23(34-14-17)43-28(32)33)39-11-9-16(10-12-39)38-44(41,42)18-6-7-21(30)22(31)13-18/h1-8,13-16,28,38H,9-12H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 648.04 g/mol, XLogP of 5.36, 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]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135156452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).