methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

C17H16BrNO5S — CID 4109094

IUPACmethyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO5S/c1-24-17(21)12-2-6-14(7-3-12)19-16(20)10-11-25(22,23)15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyIEDSLHMTZWRRIN-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate (PubChem CID 4109094) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
PubChem CID4109094
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Namemethyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO5S/c1-24-17(21)12-2-6-14(7-3-12)19-16(20)10-11-25(22,23)15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyIEDSLHMTZWRRIN-UHFFFAOYSA-N
XLogP3.04
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate (CID 4109094) is methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
The InChIKey is IEDSLHMTZWRRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-24-17(21)12-2-6-14(7-3-12)19-16(20)10-11-25(22,23)15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate has a molecular weight of 426.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate is sourced from PubChem (CID 4109094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).