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

C33H29F2N3O5S — CID 118116823

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cccnc2)S(=O)(=O)Cc2ccccc2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C33H29F2N3O5S/c1-3-42-32-18-33(39)37(2)21-28(32)27-17-26(12-14-30(27)43-31-13-11-25(34)16-29(31)35)38(20-24-10-7-15-36-19-24)44(40,41)22-23-8-5-4-6-9-23/h4-19,21H,3,20,22H2,1-2H3
InChIKeyKTQSABQFTUXOJZ-UHFFFAOYSA-N
MW617.67 g/mol
LogP6.45
Rot. Bonds11

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

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 118116823) has the molecular formula C33H29F2N3O5S and a molecular weight of 617.67 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID118116823
Molecular FormulaC33H29F2N3O5S
Molecular Weight617.67 g/mol
Exact Mass617.18
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cccnc2)S(=O)(=O)Cc2ccccc2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C33H29F2N3O5S/c1-3-42-32-18-33(39)37(2)21-28(32)27-17-26(12-14-30(27)43-31-13-11-25(34)16-29(31)35)38(20-24-10-7-15-36-19-24)44(40,41)22-23-8-5-4-6-9-23/h4-19,21H,3,20,22H2,1-2H3
InChIKeyKTQSABQFTUXOJZ-UHFFFAOYSA-N
XLogP6.45
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 56.45
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]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 118116823) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide is CCOc1cc(=O)n(C)cc1-c1cc(N(Cc2cccnc2)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]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is KTQSABQFTUXOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N3O5S/c1-3-42-32-18-33(39)37(2)21-28(32)27-17-26(12-14-30(27)43-31-13-11-25(34)16-29(31)35)38(20-24-10-7-15-36-19-24)44(40,41)22-23-8-5-4-6-9-23/h4-19,21H,3,20,22H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 617.67 g/mol, XLogP of 6.45, 11 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]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 118116823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).