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

C32H30F2N4O5S — CID 118117010

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cn(C)cn2)S(=O)(=O)Cc2ccccc2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C32H30F2N4O5S/c1-4-42-31-16-32(39)37(3)19-27(31)26-15-25(11-13-29(26)43-30-12-10-23(33)14-28(30)34)38(18-24-17-36(2)21-35-24)44(40,41)20-22-8-6-5-7-9-22/h5-17,19,21H,4,18,20H2,1-3H3
InChIKeyZWNHUJLAGSXGKS-UHFFFAOYSA-N
MW620.68 g/mol
LogP5.79
Rot. Bonds11

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

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanesulfonamide (PubChem CID 118117010) has the molecular formula C32H30F2N4O5S and a molecular weight of 620.68 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]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanesulfonamide
PubChem CID118117010
Molecular FormulaC32H30F2N4O5S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cn(C)cn2)S(=O)(=O)Cc2ccccc2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C32H30F2N4O5S/c1-4-42-31-16-32(39)37(3)19-27(31)26-15-25(11-13-29(26)43-30-12-10-23(33)14-28(30)34)38(18-24-17-36(2)21-35-24)44(40,41)20-22-8-6-5-7-9-22/h5-17,19,21H,4,18,20H2,1-3H3
InChIKeyZWNHUJLAGSXGKS-UHFFFAOYSA-N
XLogP5.79
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide (CID 118117010) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanesulfonamide.
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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide is CCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cn(C)cn2)S(=O)(=O)Cc2ccccc2)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]-1-phenylmethanesulfonamide?
The InChIKey is ZWNHUJLAGSXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O5S/c1-4-42-31-16-32(39)37(3)19-27(31)26-15-25(11-13-29(26)43-30-12-10-23(33)14-28(30)34)38(18-24-17-36(2)21-35-24)44(40,41)20-22-8-6-5-7-9-22/h5-17,19,21H,4,18,20H2,1-3H3.
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]-1-phenylmethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanesulfonamide has a molecular weight of 620.68 g/mol, XLogP of 5.79, 11 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 118117010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).