4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

C22H22F2N2O6S — CID 26497408

IUPAC4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3ccc(OC)c(OC(F)F)c3)C(=O)O2)cc1
InChIInChI=1S/C22H22F2N2O6S/c1-4-26(5-2)33(28,29)16-9-7-15(8-10-16)20-25-17(21(27)32-20)12-14-6-11-18(30-3)19(13-14)31-22(23)24/h6-13,22H,4-5H2,1-3H3/b17-12-
InChIKeyLSYZAGBBZOSHMR-ATVHPVEESA-N
MW480.49 g/mol
LogP3.67
Rot. Bonds9

About 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 26497408) has the molecular formula C22H22F2N2O6S and a molecular weight of 480.49 g/mol. Its IUPAC name is 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID26497408
Molecular FormulaC22H22F2N2O6S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3ccc(OC)c(OC(F)F)c3)C(=O)O2)cc1
InChIInChI=1S/C22H22F2N2O6S/c1-4-26(5-2)33(28,29)16-9-7-15(8-10-16)20-25-17(21(27)32-20)12-14-6-11-18(30-3)19(13-14)31-22(23)24/h6-13,22H,4-5H2,1-3H3/b17-12-
InChIKeyLSYZAGBBZOSHMR-ATVHPVEESA-N
XLogP3.67
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903768
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2491027
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3644474
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2399095
N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
CID 25469025
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
CID 9313570
2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5233387

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 26497408) is 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3ccc(OC)c(OC(F)F)c3)C(=O)O2)cc1.
What is the InChIKey of 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is LSYZAGBBZOSHMR-ATVHPVEESA-N. The full InChI is InChI=1S/C22H22F2N2O6S/c1-4-26(5-2)33(28,29)16-9-7-15(8-10-16)20-25-17(21(27)32-20)12-14-6-11-18(30-3)19(13-14)31-22(23)24/h6-13,22H,4-5H2,1-3H3/b17-12-.
What are the key properties of 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 480.49 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 26497408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).