[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

C25H26N2O7S — CID 43014117

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C25H26N2O7S/c1-4-33-22-14-8-19(9-15-22)26-24(28)17(2)34-25(29)18-6-5-7-23(16-18)35(30,31)27-20-10-12-21(32-3)13-11-20/h5-17,27H,4H2,1-3H3,(H,26,28)
InChIKeyHOMHSSUWZSCYKL-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.08
Rot. Bonds10

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 43014117) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID43014117
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C25H26N2O7S/c1-4-33-22-14-8-19(9-15-22)26-24(28)17(2)34-25(29)18-6-5-7-23(16-18)35(30,31)27-20-10-12-21(32-3)13-11-20/h5-17,27H,4H2,1-3H3,(H,26,28)
InChIKeyHOMHSSUWZSCYKL-UHFFFAOYSA-N
XLogP4.08
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55425233
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 46629707
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 24587991
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-methoxybenzamide
CID 17146887

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 43014117) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is CCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is HOMHSSUWZSCYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-4-33-22-14-8-19(9-15-22)26-24(28)17(2)34-25(29)18-6-5-7-23(16-18)35(30,31)27-20-10-12-21(32-3)13-11-20/h5-17,27H,4H2,1-3H3,(H,26,28).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 43014117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).