[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate

C21H22N2O5S2 — CID 43030538

IUPAC[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-13(2)23-30(26,27)17-10-8-16(9-11-17)22-20(24)14(3)28-21(25)19-12-15-6-4-5-7-18(15)29-19/h4-14,23H,1-3H3,(H,22,24)
InChIKeyPIEJGHXRMQGNJC-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.77
Rot. Bonds7

About [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 43030538) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID43030538
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-13(2)23-30(26,27)17-10-8-16(9-11-17)22-20(24)14(3)28-21(25)19-12-15-6-4-5-7-18(15)29-19/h4-14,23H,1-3H3,(H,22,24)
InChIKeyPIEJGHXRMQGNJC-UHFFFAOYSA-N
XLogP3.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 55318696
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 42977472
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-chlorobenzoate
CID 46790148
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43032000
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 7811706
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate (CID 43030538) is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate is CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is PIEJGHXRMQGNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-13(2)23-30(26,27)17-10-8-16(9-11-17)22-20(24)14(3)28-21(25)19-12-15-6-4-5-7-18(15)29-19/h4-14,23H,1-3H3,(H,22,24).
What are the key properties of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate?
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43030538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).