ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate

C18H20BrNO4S — CID 5063709

IUPACethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO4S/c1-2-24-18(21)12-13-20(14-15-6-4-3-5-7-15)25(22,23)17-10-8-16(19)9-11-17/h3-11H,2,12-14H2,1H3
InChIKeyZBGDKZRUXHYWHL-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.59
Rot. Bonds8

About ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate

ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate (PubChem CID 5063709) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate
PubChem CID5063709
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Nameethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO4S/c1-2-24-18(21)12-13-20(14-15-6-4-3-5-7-15)25(22,23)17-10-8-16(19)9-11-17/h3-11H,2,12-14H2,1H3
InChIKeyZBGDKZRUXHYWHL-UHFFFAOYSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate (CID 5063709) is ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate?
The InChIKey is ZBGDKZRUXHYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-2-24-18(21)12-13-20(14-15-6-4-3-5-7-15)25(22,23)17-10-8-16(19)9-11-17/h3-11H,2,12-14H2,1H3.
What are the key properties of ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate?
ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate has a molecular weight of 426.33 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 5063709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).