methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate

C21H23NO7S — CID 39601554

IUPACmethyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H23NO7S/c1-22(2)30(25,26)19-11-9-18(10-12-19)28-14-15-29-20(23)13-6-16-4-7-17(8-5-16)21(24)27-3/h4-13H,14-15H2,1-3H3/b13-6+
InChIKeyBVGZVOJTKXOZQN-AWNIVKPZSA-N
MW433.48 g/mol
LogP2.36
Rot. Bonds9

About methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 39601554) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID39601554
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Namemethyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H23NO7S/c1-22(2)30(25,26)19-11-9-18(10-12-19)28-14-15-29-20(23)13-6-16-4-7-17(8-5-16)21(24)27-3/h4-13H,14-15H2,1-3H3/b13-6+
InChIKeyBVGZVOJTKXOZQN-AWNIVKPZSA-N
XLogP2.36
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
CID 75851002
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
CID 8838661
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(4-ethylphenoxy)acetate
CID 39415083
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
2-(4-sulfamoylphenoxy)ethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate (CID 39601554) is methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is BVGZVOJTKXOZQN-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-22(2)30(25,26)19-11-9-18(10-12-19)28-14-15-29-20(23)13-6-16-4-7-17(8-5-16)21(24)27-3/h4-13H,14-15H2,1-3H3/b13-6+.
What are the key properties of methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 433.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 39601554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).