[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate

C22H22N2O6S2 — CID 55425233

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-15(21(25)24-17-8-10-18(29-2)11-9-17)30-22(26)16-5-3-7-20(13-16)32(27,28)23-14-19-6-4-12-31-19/h3-13,15,23H,14H2,1-2H3,(H,24,25)
InChIKeyNJPCHPJAVPZJCF-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.42
Rot. Bonds9

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (PubChem CID 55425233) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
PubChem CID55425233
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-15(21(25)24-17-8-10-18(29-2)11-9-17)30-22(26)16-5-3-7-20(13-16)32(27,28)23-14-19-6-4-12-31-19/h3-13,15,23H,14H2,1-2H3,(H,24,25)
InChIKeyNJPCHPJAVPZJCF-UHFFFAOYSA-N
XLogP3.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55368168
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55458842
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 43015178
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55481325
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (CID 55425233) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The InChIKey is NJPCHPJAVPZJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-15(21(25)24-17-8-10-18(29-2)11-9-17)30-22(26)16-5-3-7-20(13-16)32(27,28)23-14-19-6-4-12-31-19/h3-13,15,23H,14H2,1-2H3,(H,24,25).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate has a molecular weight of 474.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55425233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).