N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide

C21H18FN5O4S — CID 176812910

IUPACN-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
SMILESCn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC5(CC5)C4)c3C#N)cc2c1=O
InChIInChI=1S/C21H18FN5O4S/c1-26-12-24-17-4-2-13(8-14(17)20(26)28)31-19-15(9-23)18(5-3-16(19)22)25-32(29,30)27-10-21(11-27)6-7-21/h2-5,8,12,25H,6-7,10-11H2,1H3
InChIKeyZEOPWORTICYCQC-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.49
Rot. Bonds5

About N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide

N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide (PubChem CID 176812910) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
PubChem CID176812910
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
SMILESCn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC5(CC5)C4)c3C#N)cc2c1=O
InChIInChI=1S/C21H18FN5O4S/c1-26-12-24-17-4-2-13(8-14(17)20(26)28)31-19-15(9-23)18(5-3-16(19)22)25-32(29,30)27-10-21(11-27)6-7-21/h2-5,8,12,25H,6-7,10-11H2,1H3
InChIKeyZEOPWORTICYCQC-UHFFFAOYSA-N
XLogP2.49
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
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-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
(3R)-N-[2-cyano-4-fluoro-3-(3-methylbenzimidazol-5-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812893
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
(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-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-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
N-[2-cyano-4-fluoro-3-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide (CID 176812910) is N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide is Cn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC5(CC5)C4)c3C#N)cc2c1=O.
What is the InChIKey of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide?
The InChIKey is ZEOPWORTICYCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-26-12-24-17-4-2-13(8-14(17)20(26)28)31-19-15(9-23)18(5-3-16(19)22)25-32(29,30)27-10-21(11-27)6-7-21/h2-5,8,12,25H,6-7,10-11H2,1H3.
What are the key properties of N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide?
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide has a molecular weight of 455.47 g/mol, XLogP of 2.49, 5 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]-5-azaspiro[2.3]hexane-5-sulfonamide is sourced from PubChem (CID 176812910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).