[1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

C25H24N2O10S — CID 3496117

IUPAC[1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H24N2O10S/c1-15(24(28)20-10-9-18(34-2)14-23(20)36-4)37-25(29)16-6-5-7-19(12-16)38(32,33)26-21-13-17(27(30)31)8-11-22(21)35-3/h5-15,26H,1-4H3
InChIKeyZFNRLXYPEYNKEK-UHFFFAOYSA-N
MW544.54 g/mol
LogP3.85
Rot. Bonds11

About [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

[1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 3496117) has the molecular formula C25H24N2O10S and a molecular weight of 544.54 g/mol. Its IUPAC name is [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID3496117
Molecular FormulaC25H24N2O10S
Molecular Weight544.54 g/mol
Exact Mass544.12
IUPAC Name[1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H24N2O10S/c1-15(24(28)20-10-9-18(34-2)14-23(20)36-4)37-25(29)16-6-5-7-19(12-16)38(32,33)26-21-13-17(27(30)31)8-11-22(21)35-3/h5-15,26H,1-4H3
InChIKeyZFNRLXYPEYNKEK-UHFFFAOYSA-N
XLogP3.85
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (CID 3496117) is [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1.
What is the InChIKey of [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is ZFNRLXYPEYNKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O10S/c1-15(24(28)20-10-9-18(34-2)14-23(20)36-4)37-25(29)16-6-5-7-19(12-16)38(32,33)26-21-13-17(27(30)31)8-11-22(21)35-3/h5-15,26H,1-4H3.
What are the key properties of [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
[1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 544.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3496117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).