[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate

C11H15NO4S2 — CID 137428443

IUPAC[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate
SMILESCSc1cccc(S(=O)(=O)NOC(=O)C(C)C)c1
InChIInChI=1S/C11H15NO4S2/c1-8(2)11(13)16-12-18(14,15)10-6-4-5-9(7-10)17-3/h4-8,12H,1-3H3
InChIKeyKTUPSGZPTHKDIA-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.80
Rot. Bonds5

About [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate

[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate (PubChem CID 137428443) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate.

Molecular Properties

Compound Name[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate
PubChem CID137428443
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate
SMILESCSc1cccc(S(=O)(=O)NOC(=O)C(C)C)c1
InChIInChI=1S/C11H15NO4S2/c1-8(2)11(13)16-12-18(14,15)10-6-4-5-9(7-10)17-3/h4-8,12H,1-3H3
InChIKeyKTUPSGZPTHKDIA-UHFFFAOYSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.80
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 [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate?
The IUPAC name of [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate (CID 137428443) is [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate.
What is the SMILES notation for [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate?
The canonical SMILES for [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate is CSc1cccc(S(=O)(=O)NOC(=O)C(C)C)c1.
What is the InChIKey of [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate?
The InChIKey is KTUPSGZPTHKDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-8(2)11(13)16-12-18(14,15)10-6-4-5-9(7-10)17-3/h4-8,12H,1-3H3.
What are the key properties of [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate?
[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate has a molecular weight of 289.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate is sourced from PubChem (CID 137428443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).