2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate

C18H21NO5S — CID 55326748

IUPAC2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate
SMILESCc1ccccc1OCCOC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO5S/c1-14-8-6-7-11-17(14)23-12-13-24-18(20)15(2)19-25(21,22)16-9-4-3-5-10-16/h3-11,15,19H,12-13H2,1-2H3
InChIKeyLFGQNDLGUYQITP-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.28
Rot. Bonds8

About 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate

2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate (PubChem CID 55326748) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate
PubChem CID55326748
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate
SMILESCc1ccccc1OCCOC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO5S/c1-14-8-6-7-11-17(14)23-12-13-24-18(20)15(2)19-25(21,22)16-9-4-3-5-10-16/h3-11,15,19H,12-13H2,1-2H3
InChIKeyLFGQNDLGUYQITP-UHFFFAOYSA-N
XLogP2.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.28
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-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149
3-(2-methylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9219325
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]propanoate
CID 4124714
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
N-(1-oxo-1-phenylpropan-2-yl)benzenesulfonamide
CID 13293562
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate (CID 55326748) is 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate is Cc1ccccc1OCCOC(=O)C(C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate?
The InChIKey is LFGQNDLGUYQITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-14-8-6-7-11-17(14)23-12-13-24-18(20)15(2)19-25(21,22)16-9-4-3-5-10-16/h3-11,15,19H,12-13H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate?
2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate has a molecular weight of 363.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).