[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C23H24N2O6S — CID 2098581

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-3-17-6-10-19(11-7-17)25-22(26)16(2)31-23(27)18-8-12-21(13-9-18)32(28,29)24-15-20-5-4-14-30-20/h4-14,16,24H,3,15H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyVPYZHNTWYIPWQV-INIZCTEOSA-N
MW456.52 g/mol
LogP3.50
Rot. Bonds9

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2098581) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2098581
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-3-17-6-10-19(11-7-17)25-22(26)16(2)31-23(27)18-8-12-21(13-9-18)32(28,29)24-15-20-5-4-14-30-20/h4-14,16,24H,3,15H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyVPYZHNTWYIPWQV-INIZCTEOSA-N
XLogP3.50
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 41297262
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 42969030
3-oxobutan-2-yl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 45353023
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550072
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 43015178
[(1R)-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663360
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765852
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828103
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 8663364
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2118377

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2098581) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is VPYZHNTWYIPWQV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-3-17-6-10-19(11-7-17)25-22(26)16(2)31-23(27)18-8-12-21(13-9-18)32(28,29)24-15-20-5-4-14-30-20/h4-14,16,24H,3,15H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 456.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2098581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).