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

C20H21F2N3O4S — CID 162322586

IUPACN-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
SMILESCNc1cc(-c2cc(NS(C)=O)ccc2Oc2ccc(F)cc2F)cn(C)c1=O.O
InChIInChI=1S/C20H19F2N3O3S.H2O/c1-23-17-8-12(11-25(2)20(17)26)15-10-14(24-29(3)27)5-7-18(15)28-19-6-4-13(21)9-16(19)22;/h4-11,23-24H,1-3H3;1H2
InChIKeyRKIRUNGJPJBZPI-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.05
Rot. Bonds6

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

N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate (PubChem CID 162322586) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
PubChem CID162322586
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
SMILESCNc1cc(-c2cc(NS(C)=O)ccc2Oc2ccc(F)cc2F)cn(C)c1=O.O
InChIInChI=1S/C20H19F2N3O3S.H2O/c1-23-17-8-12(11-25(2)20(17)26)15-10-14(24-29(3)27)5-7-18(15)28-19-6-4-13(21)9-16(19)22;/h4-11,23-24H,1-3H3;1H2
InChIKeyRKIRUNGJPJBZPI-UHFFFAOYSA-N
XLogP3.05
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]methanesulfinamide;hydrate?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate (CID 162322586) is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate is CNc1cc(-c2cc(NS(C)=O)ccc2Oc2ccc(F)cc2F)cn(C)c1=O.O.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate?
The InChIKey is RKIRUNGJPJBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S.H2O/c1-23-17-8-12(11-25(2)20(17)26)15-10-14(24-29(3)27)5-7-18(15)28-19-6-4-13(21)9-16(19)22;/h4-11,23-24H,1-3H3;1H2.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate?
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate has a molecular weight of 437.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]methanesulfinamide;hydrate is sourced from PubChem (CID 162322586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).