methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate

C17H18N2O5S — CID 1304145

IUPACmethyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O5S/c1-19(25(3,22)23)15-7-5-4-6-14(15)16(20)18-13-10-8-12(9-11-13)17(21)24-2/h4-11H,1-3H3,(H,18,20)
InChIKeyQLKWHOWSPWDBRE-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate

methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate (PubChem CID 1304145) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
PubChem CID1304145
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O5S/c1-19(25(3,22)23)15-7-5-4-6-14(15)16(20)18-13-10-8-12(9-11-13)17(21)24-2/h4-11H,1-3H3,(H,18,20)
InChIKeyQLKWHOWSPWDBRE-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-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate (CID 1304145) is methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
The InChIKey is QLKWHOWSPWDBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-19(25(3,22)23)15-7-5-4-6-14(15)16(20)18-13-10-8-12(9-11-13)17(21)24-2/h4-11H,1-3H3,(H,18,20).
What are the key properties of methyl 4-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate?
methyl 4-[[2-[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-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 1304145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).