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

C15H23NO5S — CID 51039216

IUPAC2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCS(=O)(=O)NO)cc1
InChIInChI=1S/C15H23NO5S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(17)21-8-9-22(19,20)16-18/h4-7,11-12,16,18H,8-10H2,1-3H3
InChIKeyNHAFPIODNRDSPX-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.84
Rot. Bonds8

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

2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 51039216) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID51039216
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCS(=O)(=O)NO)cc1
InChIInChI=1S/C15H23NO5S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(17)21-8-9-22(19,20)16-18/h4-7,11-12,16,18H,8-10H2,1-3H3
InChIKeyNHAFPIODNRDSPX-UHFFFAOYSA-N
XLogP1.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 51039216) is 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCS(=O)(=O)NO)cc1.
What is the InChIKey of 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is NHAFPIODNRDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(17)21-8-9-22(19,20)16-18/h4-7,11-12,16,18H,8-10H2,1-3H3.
What are the key properties of 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 329.42 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxysulfamoyl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 51039216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).