2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

C21H25NO6S — CID 55322654

IUPAC2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCCc1cccc(OCCOC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC)c2)c1
InChIInChI=1S/C21H25NO6S/c1-4-16-6-5-7-18(14-16)27-12-13-28-21(23)11-9-17-8-10-19(26-3)20(15-17)29(24,25)22-2/h5-11,14-15,22H,4,12-13H2,1-3H3/b11-9+
InChIKeyCOPNFRDUXMRTDY-PKNBQFBNSA-N
MW419.50 g/mol
LogP2.80
Rot. Bonds10

About 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 55322654) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID55322654
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCCc1cccc(OCCOC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC)c2)c1
InChIInChI=1S/C21H25NO6S/c1-4-16-6-5-7-18(14-16)27-12-13-28-21(23)11-9-17-8-10-19(26-3)20(15-17)29(24,25)22-2/h5-11,14-15,22H,4,12-13H2,1-3H3/b11-9+
InChIKeyCOPNFRDUXMRTDY-PKNBQFBNSA-N
XLogP2.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (CID 55322654) is 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is CCc1cccc(OCCOC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC)c2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is COPNFRDUXMRTDY-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-4-16-6-5-7-18(14-16)27-12-13-28-21(23)11-9-17-8-10-19(26-3)20(15-17)29(24,25)22-2/h5-11,14-15,22H,4,12-13H2,1-3H3/b11-9+.
What are the key properties of 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 419.50 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55322654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).