2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

C16H25NO5S — CID 51039217

IUPAC2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H25NO5S/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)22-9-10-23(19,20)17-21-4/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyBRKXUMURIRIUAZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.01
Rot. Bonds9

About 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 51039217) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID51039217
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H25NO5S/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)22-9-10-23(19,20)17-21-4/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyBRKXUMURIRIUAZ-UHFFFAOYSA-N
XLogP2.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 51039217) is 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is CONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is BRKXUMURIRIUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)22-9-10-23(19,20)17-21-4/h5-8,12-13,17H,9-11H2,1-4H3.
What are the key properties of 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 343.45 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 51039217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).