[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate

C20H22N2O6S — CID 42900493

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C20H22N2O6S/c1-4-21-29(26,27)18-7-5-6-16(12-18)20(25)28-14(3)19(24)22-17-10-8-15(9-11-17)13(2)23/h5-12,14,21H,4H2,1-3H3,(H,22,24)
InChIKeyYRDQOIPOQOWDBS-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.37
Rot. Bonds8

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate (PubChem CID 42900493) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
PubChem CID42900493
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C20H22N2O6S/c1-4-21-29(26,27)18-7-5-6-16(12-18)20(25)28-14(3)19(24)22-17-10-8-15(9-11-17)13(2)23/h5-12,14,21H,4H2,1-3H3,(H,22,24)
InChIKeyYRDQOIPOQOWDBS-UHFFFAOYSA-N
XLogP2.37
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate with MolForge

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828103
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 154754103
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55425233
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512738
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 124828504

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate (CID 42900493) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
The InChIKey is YRDQOIPOQOWDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-4-21-29(26,27)18-7-5-6-16(12-18)20(25)28-14(3)19(24)22-17-10-8-15(9-11-17)13(2)23/h5-12,14,21H,4H2,1-3H3,(H,22,24).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 42900493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).