[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C21H25N3O7S2 — CID 2387412

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N3O7S2/c1-3-24(4-2)33(29,30)19-10-5-16(6-11-19)7-14-21(26)31-15-20(25)23-17-8-12-18(13-9-17)32(22,27)28/h5-14H,3-4,15H2,1-2H3,(H,23,25)(H2,22,27,28)/b14-7+
InChIKeyJKGVPLZFHZPCHR-VGOFMYFVSA-N
MW495.58 g/mol
LogP1.56
Rot. Bonds10

About [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2387412) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2387412
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N3O7S2/c1-3-24(4-2)33(29,30)19-10-5-16(6-11-19)7-14-21(26)31-15-20(25)23-17-8-12-18(13-9-17)32(22,27)28/h5-14H,3-4,15H2,1-2H3,(H,23,25)(H2,22,27,28)/b14-7+
InChIKeyJKGVPLZFHZPCHR-VGOFMYFVSA-N
XLogP1.56
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2387412) is [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is JKGVPLZFHZPCHR-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-3-24(4-2)33(29,30)19-10-5-16(6-11-19)7-14-21(26)31-15-20(25)23-17-8-12-18(13-9-17)32(22,27)28/h5-14H,3-4,15H2,1-2H3,(H,23,25)(H2,22,27,28)/b14-7+.
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 495.58 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2387412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).