N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

C21H21F2N5O4S — CID 137277717

IUPACN-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(/N=N/C)c2N)c1
InChIInChI=1S/C21H21F2N5O4S/c1-4-33(30,31)27-13-6-8-17(32-18-7-5-12(22)9-16(18)23)14(10-13)15-11-28(3)21(29)20(19(15)24)26-25-2/h5-11,27H,4,24H2,1-3H3/b26-25+
InChIKeyAOHHITIVNKCKNA-OCEACIFDSA-N
MW477.49 g/mol
LogP4.18
Rot. Bonds7

About N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide

N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (PubChem CID 137277717) has the molecular formula C21H21F2N5O4S and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
PubChem CID137277717
Molecular FormulaC21H21F2N5O4S
Molecular Weight477.49 g/mol
Exact Mass477.13
IUPAC NameN-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(/N=N/C)c2N)c1
InChIInChI=1S/C21H21F2N5O4S/c1-4-33(30,31)27-13-6-8-17(32-18-7-5-12(22)9-16(18)23)14(10-13)15-11-28(3)21(29)20(19(15)24)26-25-2/h5-11,27H,4,24H2,1-3H3/b26-25+
InChIKeyAOHHITIVNKCKNA-OCEACIFDSA-N
XLogP4.18
TPSA128.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
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-[(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-(2,4-difluorophenoxy)-3-[6-methyl-2-(3-methyl-1,2-oxazol-5-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 155457764
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-[2-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457548
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 90019424

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide (CID 137277717) is N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(/N=N/C)c2N)c1.
What is the InChIKey of N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
The InChIKey is AOHHITIVNKCKNA-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21F2N5O4S/c1-4-33(30,31)27-13-6-8-17(32-18-7-5-12(22)9-16(18)23)14(10-13)15-11-28(3)21(29)20(19(15)24)26-25-2/h5-11,27H,4,24H2,1-3H3/b26-25+.
What are the key properties of N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide?
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide has a molecular weight of 477.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 137277717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).