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

C20H16F3N5O4S — CID 176812859

IUPACN-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
SMILESCn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC(C(F)F)C4)c3C#N)cc2c1=O
InChIInChI=1S/C20H16F3N5O4S/c1-27-10-25-16-4-2-12(6-13(16)20(27)29)32-18-14(7-24)17(5-3-15(18)21)26-33(30,31)28-8-11(9-28)19(22)23/h2-6,10-11,19,26H,8-9H2,1H3
InChIKeyQLQWWRHNJMXBPM-UHFFFAOYSA-N
MW479.44 g/mol
LogP2.59
Rot. Bonds6

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

N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide (PubChem CID 176812859) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
PubChem CID176812859
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC NameN-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
SMILESCn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC(C(F)F)C4)c3C#N)cc2c1=O
InChIInChI=1S/C20H16F3N5O4S/c1-27-10-25-16-4-2-12(6-13(16)20(27)29)32-18-14(7-24)17(5-3-15(18)21)26-33(30,31)28-8-11(9-28)19(22)23/h2-6,10-11,19,26H,8-9H2,1H3
InChIKeyQLQWWRHNJMXBPM-UHFFFAOYSA-N
XLogP2.59
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
(3R)-N-[2-cyano-4-fluoro-3-(3-methylbenzimidazol-5-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812893
(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812886
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-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
(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-[3-(1-fluorocyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812962
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
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-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591
N-[2-cyano-4-fluoro-3-(3-fluoroimidazo[1,2-c]quinazolin-9-yl)oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812816
N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812810

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide (CID 176812859) is N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide is Cn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC(C(F)F)C4)c3C#N)cc2c1=O.
What is the InChIKey of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide?
The InChIKey is QLQWWRHNJMXBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4S/c1-27-10-25-16-4-2-12(6-13(16)20(27)29)32-18-14(7-24)17(5-3-15(18)21)26-33(30,31)28-8-11(9-28)19(22)23/h2-6,10-11,19,26H,8-9H2,1H3.
What are the key properties of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide?
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide has a molecular weight of 479.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide is sourced from PubChem (CID 176812859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).