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

C28H27F2N3O5S — CID 118116641

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cccnc2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C28H27F2N3O5S/c1-4-37-27-15-28(34)32(3)18-23(27)22-14-21(9-11-25(22)38-26-10-8-20(29)13-24(26)30)33(39(35,36)5-2)17-19-7-6-12-31-16-19/h6-16,18H,4-5,17H2,1-3H3
InChIKeyUYSPOQBCHOKLIN-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.27
Rot. Bonds10

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

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 118116641) has the molecular formula C28H27F2N3O5S and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID118116641
Molecular FormulaC28H27F2N3O5S
Molecular Weight555.60 g/mol
Exact Mass555.16
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cccnc2)S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C28H27F2N3O5S/c1-4-37-27-15-28(34)32(3)18-23(27)22-14-21(9-11-25(22)38-26-10-8-20(29)13-24(26)30)33(39(35,36)5-2)17-19-7-6-12-31-16-19/h6-16,18H,4-5,17H2,1-3H3
InChIKeyUYSPOQBCHOKLIN-UHFFFAOYSA-N
XLogP5.27
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 118116641) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide is CCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cccnc2)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-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is UYSPOQBCHOKLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O5S/c1-4-37-27-15-28(34)32(3)18-23(27)22-14-21(9-11-25(22)38-26-10-8-20(29)13-24(26)30)33(39(35,36)5-2)17-19-7-6-12-31-16-19/h6-16,18H,4-5,17H2,1-3H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 555.60 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 118116641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).