methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate

C22H20N2O5S — CID 1303230

IUPACmethyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20N2O5S/c1-24(30(27,28)16-10-4-3-5-11-16)20-15-9-7-13-18(20)21(25)23-19-14-8-6-12-17(19)22(26)29-2/h3-15H,1-2H3,(H,23,25)
InChIKeyXUXSTEQSDWZDFK-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate

methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate (PubChem CID 1303230) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
PubChem CID1303230
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20N2O5S/c1-24(30(27,28)16-10-4-3-5-11-16)20-15-9-7-13-18(20)21(25)23-19-14-8-6-12-17(19)22(26)29-2/h3-15H,1-2H3,(H,23,25)
InChIKeyXUXSTEQSDWZDFK-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate (CID 1303230) is methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
The InChIKey is XUXSTEQSDWZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-24(30(27,28)16-10-4-3-5-11-16)20-15-9-7-13-18(20)21(25)23-19-14-8-6-12-17(19)22(26)29-2/h3-15H,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 1303230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).