methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate

C24H19N3O5S — CID 5045371

IUPACmethyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1
InChIInChI=1S/C24H19N3O5S/c1-32-24(29)18-9-11-19(12-10-18)26-23(28)17-7-13-20(14-8-17)27-33(30,31)21-6-2-4-16-5-3-15-25-22(16)21/h2-15,27H,1H3,(H,26,28)
InChIKeyKGHPFUYMDBDNNG-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.07
Rot. Bonds6

About methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate

methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate (PubChem CID 5045371) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate
PubChem CID5045371
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Namemethyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1
InChIInChI=1S/C24H19N3O5S/c1-32-24(29)18-9-11-19(12-10-18)26-23(28)17-7-13-20(14-8-17)27-33(30,31)21-6-2-4-16-5-3-15-25-22(16)21/h2-15,27H,1H3,(H,26,28)
InChIKeyKGHPFUYMDBDNNG-UHFFFAOYSA-N
XLogP4.07
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate (CID 5045371) is methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate?
The InChIKey is KGHPFUYMDBDNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-32-24(29)18-9-11-19(12-10-18)26-23(28)17-7-13-20(14-8-17)27-33(30,31)21-6-2-4-16-5-3-15-25-22(16)21/h2-15,27H,1H3,(H,26,28).
What are the key properties of methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate?
methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate has a molecular weight of 461.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(quinolin-8-ylsulfonylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 5045371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).