N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide

C20H17F2N5O5S — CID 176812879

IUPACN-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
SMILESCOn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CCC4CF)c3C#N)cc2c1=O
InChIInChI=1S/C20H17F2N5O5S/c1-31-26-11-24-17-4-2-13(8-14(17)20(26)28)32-19-15(10-23)18(5-3-16(19)22)25-33(29,30)27-7-6-12(27)9-21/h2-5,8,11-12,25H,6-7,9H2,1H3
InChIKeyKISBCOXGIBMAEG-UHFFFAOYSA-N
MW477.45 g/mol
LogP1.96
Rot. Bonds7

About N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide

N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide (PubChem CID 176812879) has the molecular formula C20H17F2N5O5S and a molecular weight of 477.45 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
PubChem CID176812879
Molecular FormulaC20H17F2N5O5S
Molecular Weight477.45 g/mol
Exact Mass477.09
IUPAC NameN-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
SMILESCOn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CCC4CF)c3C#N)cc2c1=O
InChIInChI=1S/C20H17F2N5O5S/c1-31-26-11-24-17-4-2-13(8-14(17)20(26)28)32-19-15(10-23)18(5-3-16(19)22)25-33(29,30)27-7-6-12(27)9-21/h2-5,8,11-12,25H,6-7,9H2,1H3
InChIKeyKISBCOXGIBMAEG-UHFFFAOYSA-N
XLogP1.96
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
(3R)-N-[2-cyano-4-fluoro-3-(3-methylbenzimidazol-5-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812893
N-[2-cyano-4-fluoro-3-[3-(1-fluorocyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812962
N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812953
N-[2-cyano-4-fluoro-3-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
N-[2-cyano-4-fluoro-3-(3-fluoroimidazo[1,2-c]quinazolin-9-yl)oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812816
(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812886

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide (CID 176812879) is N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide is COn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CCC4CF)c3C#N)cc2c1=O.
What is the InChIKey of N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
The InChIKey is KISBCOXGIBMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O5S/c1-31-26-11-24-17-4-2-13(8-14(17)20(26)28)32-19-15(10-23)18(5-3-16(19)22)25-33(29,30)27-7-6-12(27)9-21/h2-5,8,11-12,25H,6-7,9H2,1H3.
What are the key properties of N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide has a molecular weight of 477.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide is sourced from PubChem (CID 176812879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).