(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide

C22H23F2N3O3S — CID 176887960

IUPAC(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide
SMILESC/C(=N/S(=O)(=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3c(F)cccc3F)nc12
InChIInChI=1S/C22H23F2N3O3S/c1-12-10-14(13(2)26-31(29,30)22(3,4)5)19-15(11-12)21(28)27(6)20(25-19)18-16(23)8-7-9-17(18)24/h7-11H,1-6H3/b26-13-
InChIKeyBUAKOPHIHOPICG-ZMFRSBBQSA-N
MW447.51 g/mol
LogP4.12
Rot. Bonds3

About (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide

(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide (PubChem CID 176887960) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide
PubChem CID176887960
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide
SMILESC/C(=N/S(=O)(=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3c(F)cccc3F)nc12
InChIInChI=1S/C22H23F2N3O3S/c1-12-10-14(13(2)26-31(29,30)22(3,4)5)19-15(11-12)21(28)27(6)20(25-19)18-16(23)8-7-9-17(18)24/h7-11H,1-6H3/b26-13-
InChIKeyBUAKOPHIHOPICG-ZMFRSBBQSA-N
XLogP4.12
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
CID 174056300
tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056409
tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056402
(NZ,R)-N-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154676
(NZ,R)-N-[1-(2-ethyl-3,6-dimethyl-4-oxoquinazolin-8-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 169154611
8-acetyl-2,3,6-trimethylquinazolin-4-one
CID 169155169
8-acetyl-2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethylquinazolin-4-one
CID 169154725
tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 175998974
tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056336
8-acetyl-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylquinazolin-4-one
CID 176864465
8-acetyl-3,6-dimethyl-2-(2-methylpropoxy)quinazolin-4-one
CID 170438310
8-bromo-3,6-dimethyl-2-pyridin-4-ylquinazolin-4-one
CID 170694724

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide?
The IUPAC name of (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide (CID 176887960) is (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide?
The canonical SMILES for (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide is C/C(=N/S(=O)(=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3c(F)cccc3F)nc12.
What is the InChIKey of (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide?
The InChIKey is BUAKOPHIHOPICG-ZMFRSBBQSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-12-10-14(13(2)26-31(29,30)22(3,4)5)19-15(11-12)21(28)27(6)20(25-19)18-16(23)8-7-9-17(18)24/h7-11H,1-6H3/b26-13-.
What are the key properties of (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide?
(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide has a molecular weight of 447.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 176887960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).