[3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate

C22H22N2O5S2 — CID 1107143

IUPAC[3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C22H22N2O5S2/c1-3-24(4-2)31(27,28)19-11-5-8-16(14-19)22(26)29-18-10-6-9-17(15-18)23-21(25)20-12-7-13-30-20/h5-15H,3-4H2,1-2H3,(H,23,25)
InChIKeyFUXXIHDXDDFIQP-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.25
Rot. Bonds8

About [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate

[3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 1107143) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate
PubChem CID1107143
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name[3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C22H22N2O5S2/c1-3-24(4-2)31(27,28)19-11-5-8-16(14-19)22(26)29-18-10-6-9-17(15-18)23-21(25)20-12-7-13-30-20/h5-15H,3-4H2,1-2H3,(H,23,25)
InChIKeyFUXXIHDXDDFIQP-UHFFFAOYSA-N
XLogP4.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate (CID 1107143) is [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1.
What is the InChIKey of [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is FUXXIHDXDDFIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-3-24(4-2)31(27,28)19-11-5-8-16(14-19)22(26)29-18-10-6-9-17(15-18)23-21(25)20-12-7-13-30-20/h5-15H,3-4H2,1-2H3,(H,23,25).
What are the key properties of [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate?
[3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 458.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thiophene-2-carbonylamino)phenyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 1107143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).