2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate

C23H25NO5S — CID 16516055

IUPAC2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCc1cccc(C)c1OCCOC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H25NO5S/c1-17-6-5-7-18(2)23(17)29-15-14-28-22(25)12-13-24-30(26,27)21-11-10-19-8-3-4-9-20(19)16-21/h3-11,16,24H,12-15H2,1-2H3
InChIKeyINYYTADSMYGVSL-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.75
Rot. Bonds9

About 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate

2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 16516055) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID16516055
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCc1cccc(C)c1OCCOC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H25NO5S/c1-17-6-5-7-18(2)23(17)29-15-14-28-22(25)12-13-24-30(26,27)21-11-10-19-8-3-4-9-20(19)16-21/h3-11,16,24H,12-15H2,1-2H3
InChIKeyINYYTADSMYGVSL-UHFFFAOYSA-N
XLogP3.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.75
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-(3-bromophenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16516041
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439
N-[3-(2-methoxyethoxy)phenyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 55960607
N-[2-(2-methylphenyl)ethyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 17486148
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
[2-(cyclopentylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414480
(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 42981634

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 16516055) is 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate is Cc1cccc(C)c1OCCOC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is INYYTADSMYGVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-17-6-5-7-18(2)23(17)29-15-14-28-22(25)12-13-24-30(26,27)21-11-10-19-8-3-4-9-20(19)16-21/h3-11,16,24H,12-15H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 427.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 16516055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).