methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

C17H16BrNO5S — CID 4293405

IUPACmethyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyNUBQOILMKZCPGN-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate

methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate (PubChem CID 4293405) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
PubChem CID4293405
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Namemethyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyNUBQOILMKZCPGN-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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Related Compounds

Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
Ethyl 3-{3-[(5-bromothiophen-2-YL)sulfonyl]propanamido}benzoate
CID 9551112
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
Methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-chlorobenzoate
CID 24990740
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
Methyl 2-{[2-(methylthio)benzoyl]amino}benzoate
CID 967699
Dimethyl 2-{[(benzylsulfonyl)acetyl]amino}terephthalate
CID 1292108
Dimethyl 2-({[(2-bromobenzyl)thio]acetyl}amino)terephthalate
CID 1295225
Methyl 4-{[(phenylsulfonyl)acetyl]amino}benzoate
CID 2192043
Dimethyl 2-({[(4-bromobenzyl)thio]acetyl}amino)terephthalate
CID 2234665
Methyl 4-({3-[(4-bromophenyl)sulfonyl]propanoyl}amino)benzoate
CID 4109094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate (CID 4293405) is methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
The InChIKey is NUBQOILMKZCPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate?
methyl 2-[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 2-[3-(4-bromophenyl)sulfonylpropanoylamino]benzoate is sourced from PubChem (CID 4293405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).