N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C26H21ClN2O4S — CID 2801093

IUPACN-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1C1=NC(=Cc2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H21ClN2O4S/c1-3-16-29(34(31,32)20-14-12-18(2)13-15-20)24-11-7-5-9-21(24)25-28-23(26(30)33-25)17-19-8-4-6-10-22(19)27/h3-15,17H,1,16H2,2H3
InChIKeyOBPZBJMAJVOZHX-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.37
Rot. Bonds7

About N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 2801093) has the molecular formula C26H21ClN2O4S and a molecular weight of 492.98 g/mol. Its IUPAC name is N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID2801093
Molecular FormulaC26H21ClN2O4S
Molecular Weight492.98 g/mol
Exact Mass492.09
IUPAC NameN-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1C1=NC(=Cc2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H21ClN2O4S/c1-3-16-29(34(31,32)20-14-12-18(2)13-15-20)24-11-7-5-9-21(24)25-28-23(26(30)33-25)17-19-8-4-6-10-22(19)27/h3-15,17H,1,16H2,2H3
InChIKeyOBPZBJMAJVOZHX-UHFFFAOYSA-N
XLogP5.37
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 2801089
4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 2801095
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 138978700
N-[4-[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666167
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 4536887
N-[2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11212940
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 2801093) is N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1C1=NC(=Cc2ccccc2Cl)C(=O)O1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is OBPZBJMAJVOZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S/c1-3-16-29(34(31,32)20-14-12-18(2)13-15-20)24-11-7-5-9-21(24)25-28-23(26(30)33-25)17-19-8-4-6-10-22(19)27/h3-15,17H,1,16H2,2H3.
What are the key properties of N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 492.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 2801093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).