2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate

C20H24N2O6S — CID 55323838

IUPAC2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-4-8-18(9-5-14)27-12-13-28-20(24)15(2)22-29(25,26)19-10-6-17(7-11-19)21-16(3)23/h4-11,15,22H,12-13H2,1-3H3,(H,21,23)
InChIKeyLLZKXWRERNGZNL-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.24
Rot. Bonds9

About 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate

2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 55323838) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID55323838
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-14-4-8-18(9-5-14)27-12-13-28-20(24)15(2)22-29(25,26)19-10-6-17(7-11-19)21-16(3)23/h4-11,15,22H,12-13H2,1-3H3,(H,21,23)
InChIKeyLLZKXWRERNGZNL-UHFFFAOYSA-N
XLogP2.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 24517360
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
N-[4-[2-(4-methylphenoxy)ethylsulfamoyl]phenyl]acetamide
CID 2604521
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55940319
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 55323838) is 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCCOc2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is LLZKXWRERNGZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14-4-8-18(9-5-14)27-12-13-28-20(24)15(2)22-29(25,26)19-10-6-17(7-11-19)21-16(3)23/h4-11,15,22H,12-13H2,1-3H3,(H,21,23).
What are the key properties of 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 420.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55323838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).