[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate

C22H28N2O8S — CID 55316137

IUPAC[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C22H28N2O8S/c1-13(2)24-33(27,28)16-9-7-15(8-10-16)23-21(25)14(3)32-22(26)17-11-19(30-5)20(31-6)12-18(17)29-4/h7-14,24H,1-6H3,(H,23,25)
InChIKeyNXLNZPZSNOJQNN-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.58
Rot. Bonds10

About [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 55316137) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID55316137
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Name[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C22H28N2O8S/c1-13(2)24-33(27,28)16-9-7-15(8-10-16)23-21(25)14(3)32-22(26)17-11-19(30-5)20(31-6)12-18(17)29-4/h7-14,24H,1-6H3,(H,23,25)
InChIKeyNXLNZPZSNOJQNN-UHFFFAOYSA-N
XLogP2.58
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 7811706
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[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-fluorobenzoate
CID 24686418
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 55318696
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 4264203
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 7863711
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 42901186
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 8020238

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate (CID 55316137) is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC.
What is the InChIKey of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is NXLNZPZSNOJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-13(2)24-33(27,28)16-9-7-15(8-10-16)23-21(25)14(3)32-22(26)17-11-19(30-5)20(31-6)12-18(17)29-4/h7-14,24H,1-6H3,(H,23,25).
What are the key properties of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate?
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 480.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 55316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).