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

C27H26F2N4O5S — CID 118116248

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cnccn2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C27H26F2N4O5S/c1-4-37-26-14-27(34)32(3)17-22(26)21-13-20(7-9-24(21)38-25-8-6-18(28)12-23(25)29)33(39(35,36)5-2)16-19-15-30-10-11-31-19/h6-15,17H,4-5,16H2,1-3H3
InChIKeyPJLGTMCYRQOONQ-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.67
Rot. Bonds10

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

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide (PubChem CID 118116248) has the molecular formula C27H26F2N4O5S and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide
PubChem CID118116248
Molecular FormulaC27H26F2N4O5S
Molecular Weight556.59 g/mol
Exact Mass556.16
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cnccn2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C27H26F2N4O5S/c1-4-37-26-14-27(34)32(3)17-22(26)21-13-20(7-9-24(21)38-25-8-6-18(28)12-23(25)29)33(39(35,36)5-2)16-19-15-30-10-11-31-19/h6-15,17H,4-5,16H2,1-3H3
InChIKeyPJLGTMCYRQOONQ-UHFFFAOYSA-N
XLogP4.67
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.67
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-(pyrazin-2-ylmethyl)ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide (CID 118116248) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide is CCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cnccn2)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-(pyrazin-2-ylmethyl)ethanesulfonamide?
The InChIKey is PJLGTMCYRQOONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O5S/c1-4-37-26-14-27(34)32(3)17-22(26)21-13-20(7-9-24(21)38-25-8-6-18(28)12-23(25)29)33(39(35,36)5-2)16-19-15-30-10-11-31-19/h6-15,17H,4-5,16H2,1-3H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyrazin-2-ylmethyl)ethanesulfonamide has a molecular weight of 556.59 g/mol, XLogP of 4.67, 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-(pyrazin-2-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 118116248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).