(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

C28H25BrClN3O6S — CID 53267357

About (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 53267357) has the molecular formula C28H25BrClN3O6S and a molecular weight of 646.95 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
• PubChem CID: 53267357
• Molecular Formula: C28H25BrClN3O6S
• Molecular Weight: 646.95 g/mol
• Exact Mass: 645.03
• IUPAC Name: (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C28H25BrClN3O6S/c1-3-37-25-16-19(15-23(29)28(25)38-17-20-6-4-5-7-24(20)30)8-13-27(34)31-21-9-11-22(12-10-21)40(35,36)33-26-14-18(2)39-32-26/h4-16H,3,17H2,1-2H3,(H,31,34)(H,32,33)/b13-8+
• InChIKey: CWPLRQWUXVPBKP-MDWZMJQESA-N
• XLogP: 6.83
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.95
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide (CID 53267357) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?

The InChIKey is CWPLRQWUXVPBKP-MDWZMJQESA-N. The full InChI is InChI=1S/C28H25BrClN3O6S/c1-3-37-25-16-19(15-23(29)28(25)38-17-20-6-4-5-7-24(20)30)8-13-27(34)31-21-9-11-22(12-10-21)40(35,36)33-26-14-18(2)39-32-26/h4-16H,3,17H2,1-2H3,(H,31,34)(H,32,33)/b13-8+.

What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 646.95 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 53267357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).