N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide

C22H21F2N3O4S — CID 146525014

IUPACN-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide
SMILESC=CS(=O)(=O)N(C)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC)c(=O)n(C)c2)c1
InChIInChI=1S/C22H21F2N3O4S/c1-5-32(29,30)27(4)16-7-9-20(31-21-8-6-15(23)11-18(21)24)17(12-16)14-10-19(25-2)22(28)26(3)13-14/h5-13,25H,1H2,2-4H3
InChIKeyARTVDTDAVPHXBB-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.07
Rot. Bonds7

About N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide (PubChem CID 146525014) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide
PubChem CID146525014
Molecular FormulaC22H21F2N3O4S
Molecular Weight461.49 g/mol
Exact Mass461.12
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide
SMILESC=CS(=O)(=O)N(C)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC)c(=O)n(C)c2)c1
InChIInChI=1S/C22H21F2N3O4S/c1-5-32(29,30)27(4)16-7-9-20(31-21-8-6-15(23)11-18(21)24)17(12-16)14-10-19(25-2)22(28)26(3)13-14/h5-13,25H,1H2,2-4H3
InChIKeyARTVDTDAVPHXBB-UHFFFAOYSA-N
XLogP4.07
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide (CID 146525014) is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide is C=CS(=O)(=O)N(C)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide?
The InChIKey is ARTVDTDAVPHXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c1-5-32(29,30)27(4)16-7-9-20(31-21-8-6-15(23)11-18(21)24)17(12-16)14-10-19(25-2)22(28)26(3)13-14/h5-13,25H,1H2,2-4H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide is sourced from PubChem (CID 146525014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).