N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

C26H27F2N3O5S — CID 134495256

IUPACN-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC2CC3(CNC3)C2)c1
InChIInChI=1S/C26H27F2N3O5S/c1-3-37(33,34)30-17-5-7-22(36-23-6-4-16(27)8-21(23)28)19(9-17)20-13-31(2)25(32)10-24(20)35-18-11-26(12-18)14-29-15-26/h4-10,13,18,29-30H,3,11-12,14-15H2,1-2H3
InChIKeyATSCXHLWRFZKQN-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.02
Rot. Bonds8

About N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (PubChem CID 134495256) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
PubChem CID134495256
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC NameN-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC2CC3(CNC3)C2)c1
InChIInChI=1S/C26H27F2N3O5S/c1-3-37(33,34)30-17-5-7-22(36-23-6-4-16(27)8-21(23)28)19(9-17)20-13-31(2)25(32)10-24(20)35-18-11-26(12-18)14-29-15-26/h4-10,13,18,29-30H,3,11-12,14-15H2,1-2H3
InChIKeyATSCXHLWRFZKQN-UHFFFAOYSA-N
XLogP4.02
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-4-piperidin-4-yloxy-3-pyridinyl)phenyl]ethanesulfonamide
CID 90019066
N-[4-(2,4-difluorophenoxy)-3-[4-(furan-2-yl)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72551225
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 90019424
N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 134514550
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride
CID 156717650
N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 134512602
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
N-[4-(2,4-difluorophenoxy)-3-(4-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118025004

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (CID 134495256) is N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC2CC3(CNC3)C2)c1.
What is the InChIKey of N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The InChIKey is ATSCXHLWRFZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-3-37(33,34)30-17-5-7-22(36-23-6-4-16(27)8-21(23)28)19(9-17)20-13-31(2)25(32)10-24(20)35-18-11-26(12-18)14-29-15-26/h4-10,13,18,29-30H,3,11-12,14-15H2,1-2H3.
What are the key properties of N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide has a molecular weight of 531.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 134495256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).