methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate

C17H18N2O5S — CID 1319487

IUPACmethyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-19(25(3,22)23)15-10-6-12(7-11-15)16(20)18-14-8-4-13(5-9-14)17(21)24-2/h4-11H,1-3H3,(H,18,20)
InChIKeyUEOICCUQCQLUSZ-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate

methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate (PubChem CID 1319487) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
PubChem CID1319487
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-19(25(3,22)23)15-10-6-12(7-11-15)16(20)18-14-8-4-13(5-9-14)17(21)24-2/h4-11H,1-3H3,(H,18,20)
InChIKeyUEOICCUQCQLUSZ-UHFFFAOYSA-N
XLogP2.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate (CID 1319487) is methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
The InChIKey is UEOICCUQCQLUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-19(25(3,22)23)15-10-6-12(7-11-15)16(20)18-14-8-4-13(5-9-14)17(21)24-2/h4-11H,1-3H3,(H,18,20).
What are the key properties of methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 1319487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).