methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate

C17H18BrNO4S — CID 31849447

IUPACmethyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO4S/c1-23-17(20)11-12-19(13-14-7-3-2-4-8-14)24(21,22)16-10-6-5-9-15(16)18/h2-10H,11-13H2,1H3
InChIKeyOYJGXNXNXNEJDD-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.20
Rot. Bonds7

About methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate

methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate (PubChem CID 31849447) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate
PubChem CID31849447
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namemethyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO4S/c1-23-17(20)11-12-19(13-14-7-3-2-4-8-14)24(21,22)16-10-6-5-9-15(16)18/h2-10H,11-13H2,1H3
InChIKeyOYJGXNXNXNEJDD-UHFFFAOYSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate (CID 31849447) is methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate is COC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate?
The InChIKey is OYJGXNXNXNEJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-23-17(20)11-12-19(13-14-7-3-2-4-8-14)24(21,22)16-10-6-5-9-15(16)18/h2-10H,11-13H2,1H3.
What are the key properties of methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate?
methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate has a molecular weight of 412.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 31849447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).