N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide

C27H28F2N4O5S — CID 118116919

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cn(C)cn2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C27H28F2N4O5S/c1-5-37-26-13-27(34)32(4)16-22(26)21-12-20(8-10-24(21)38-25-9-7-18(28)11-23(25)29)33(39(35,36)6-2)15-19-14-31(3)17-30-19/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyYXXGMNSICAITGX-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.61
Rot. Bonds10

About N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide (PubChem CID 118116919) has the molecular formula C27H28F2N4O5S and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide
PubChem CID118116919
Molecular FormulaC27H28F2N4O5S
Molecular Weight558.61 g/mol
Exact Mass558.17
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cn(C)cn2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C27H28F2N4O5S/c1-5-37-26-13-27(34)32(4)16-22(26)21-12-20(8-10-24(21)38-25-9-7-18(28)11-23(25)29)33(39(35,36)6-2)15-19-14-31(3)17-30-19/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyYXXGMNSICAITGX-UHFFFAOYSA-N
XLogP4.61
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide (CID 118116919) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide is CCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cn(C)cn2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide?
The InChIKey is YXXGMNSICAITGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5S/c1-5-37-26-13-27(34)32(4)16-22(26)21-12-20(8-10-24(21)38-25-9-7-18(28)11-23(25)29)33(39(35,36)6-2)15-19-14-31(3)17-30-19/h7-14,16-17H,5-6,15H2,1-4H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide has a molecular weight of 558.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]ethanesulfonamide is sourced from PubChem (CID 118116919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).