methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate

C17H18BrNO5S — CID 56578687

IUPACmethyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2cc(Br)ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18BrNO5S/c1-23-16-9-6-14(18)10-13(16)11-19(25(3,21)22)15-7-4-12(5-8-15)17(20)24-2/h4-10H,11H2,1-3H3
InChIKeyMIUVSPIUHVQICX-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate

methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate (PubChem CID 56578687) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
PubChem CID56578687
Molecular FormulaC17H18BrNO5S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC Namemethyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2cc(Br)ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18BrNO5S/c1-23-16-9-6-14(18)10-13(16)11-19(25(3,21)22)15-7-4-12(5-8-15)17(20)24-2/h4-10H,11H2,1-3H3
InChIKeyMIUVSPIUHVQICX-UHFFFAOYSA-N
XLogP3.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate (CID 56578687) is methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(Cc2cc(Br)ccc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate?
The InChIKey is MIUVSPIUHVQICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5S/c1-23-16-9-6-14(18)10-13(16)11-19(25(3,21)22)15-7-4-12(5-8-15)17(20)24-2/h4-10H,11H2,1-3H3.
What are the key properties of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate?
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate has a molecular weight of 428.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 56578687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).