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

C21H22N2O5S — CID 25469025

IUPACN,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3cccc(OC)c3)C(=O)O2)c1
InChIInChI=1S/C21H22N2O5S/c1-4-23(5-2)29(25,26)18-11-7-9-16(14-18)20-22-19(21(24)28-20)13-15-8-6-10-17(12-15)27-3/h6-14H,4-5H2,1-3H3/b19-13-
InChIKeyCCOALOSRDRPEFB-UYRXBGFRSA-N
MW414.48 g/mol
LogP3.07
Rot. Bonds7

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

N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide (PubChem CID 25469025) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
PubChem CID25469025
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3cccc(OC)c3)C(=O)O2)c1
InChIInChI=1S/C21H22N2O5S/c1-4-23(5-2)29(25,26)18-11-7-9-16(14-18)20-22-19(21(24)28-20)13-15-8-6-10-17(12-15)27-3/h6-14H,4-5H2,1-3H3/b19-13-
InChIKeyCCOALOSRDRPEFB-UYRXBGFRSA-N
XLogP3.07
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
methyl 4-[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2339831
3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 97353930
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
4-[(4Z)-4-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 26497408

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide (CID 25469025) is N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3cccc(OC)c3)C(=O)O2)c1.
What is the InChIKey of N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?
The InChIKey is CCOALOSRDRPEFB-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-23(5-2)29(25,26)18-11-7-9-16(14-18)20-22-19(21(24)28-20)13-15-8-6-10-17(12-15)27-3/h6-14H,4-5H2,1-3H3/b19-13-.
What are the key properties of N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(4Z)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 25469025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).