[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate

C21H20N2O5S2 — CID 35607726

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-14(2)23-30(26,27)18-11-5-15(6-12-18)21(25)28-17-9-7-16(8-10-17)22-20(24)19-4-3-13-29-19/h3-14,23H,1-2H3,(H,22,24)
InChIKeyZXQJDIYOWJVQBJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.91
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate

[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 35607726) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
PubChem CID35607726
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-14(2)23-30(26,27)18-11-5-15(6-12-18)21(25)28-17-9-7-16(8-10-17)22-20(24)19-4-3-13-29-19/h3-14,23H,1-2H3,(H,22,24)
InChIKeyZXQJDIYOWJVQBJ-UHFFFAOYSA-N
XLogP3.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714126
N-(4-methoxyphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 25400706
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
CID 55913986
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 34752632
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate (CID 35607726) is [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is ZXQJDIYOWJVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-14(2)23-30(26,27)18-11-5-15(6-12-18)21(25)28-17-9-7-16(8-10-17)22-20(24)19-4-3-13-29-19/h3-14,23H,1-2H3,(H,22,24).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate?
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 35607726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).