2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate

C21H20BrNO5S — CID 16516041

IUPAC2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCCOc1cccc(Br)c1
InChIInChI=1S/C21H20BrNO5S/c22-18-6-3-7-19(15-18)27-12-13-28-21(24)10-11-23-29(25,26)20-9-8-16-4-1-2-5-17(16)14-20/h1-9,14-15,23H,10-13H2
InChIKeyZJHCHOUEGKQTCC-UHFFFAOYSA-N
MW478.36 g/mol
LogP3.89
Rot. Bonds9

About 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate

2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 16516041) has the molecular formula C21H20BrNO5S and a molecular weight of 478.36 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID16516041
Molecular FormulaC21H20BrNO5S
Molecular Weight478.36 g/mol
Exact Mass477.02
IUPAC Name2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCCOc1cccc(Br)c1
InChIInChI=1S/C21H20BrNO5S/c22-18-6-3-7-19(15-18)27-12-13-28-21(24)10-11-23-29(25,26)20-9-8-16-4-1-2-5-17(16)14-20/h1-9,14-15,23H,10-13H2
InChIKeyZJHCHOUEGKQTCC-UHFFFAOYSA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16516055
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
N-[3-(2-methoxyethoxy)phenyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 55960607
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
[2-(cyclopentylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414480
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 16516041) is 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate is O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is ZJHCHOUEGKQTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5S/c22-18-6-3-7-19(15-18)27-12-13-28-21(24)10-11-23-29(25,26)20-9-8-16-4-1-2-5-17(16)14-20/h1-9,14-15,23H,10-13H2.
What are the key properties of 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 478.36 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 16516041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).