[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C31H30N2O6S — CID 3586637

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1
InChIInChI=1S/C31H30N2O6S/c1-21-17-22(2)19-25(18-21)32-30(34)29(23-9-6-5-7-10-23)39-31(35)24-11-8-12-28(20-24)40(36,37)33(3)26-13-15-27(38-4)16-14-26/h5-20,29H,1-4H3,(H,32,34)
InChIKeyFLJQLYIKJDKYRI-UHFFFAOYSA-N
MW558.66 g/mol
LogP5.67
Rot. Bonds9

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 3586637) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID3586637
Molecular FormulaC31H30N2O6S
Molecular Weight558.66 g/mol
Exact Mass558.18
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1
InChIInChI=1S/C31H30N2O6S/c1-21-17-22(2)19-25(18-21)32-30(34)29(23-9-6-5-7-10-23)39-31(35)24-11-8-12-28(20-24)40(36,37)33(3)26-13-15-27(38-4)16-14-26/h5-20,29H,1-4H3,(H,32,34)
InChIKeyFLJQLYIKJDKYRI-UHFFFAOYSA-N
XLogP5.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 3586637) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is FLJQLYIKJDKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-21-17-22(2)19-25(18-21)32-30(34)29(23-9-6-5-7-10-23)39-31(35)24-11-8-12-28(20-24)40(36,37)33(3)26-13-15-27(38-4)16-14-26/h5-20,29H,1-4H3,(H,32,34).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 558.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 3586637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).