[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate

C12H17NO6S2 — CID 53241260

IUPAC[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONS(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO6S2/c1-12(2,3)11(14)19-13-21(17,18)10-7-5-6-9(8-10)20(4,15)16/h5-8,13H,1-4H3
InChIKeySOFMVEDKUGWRLI-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.87
Rot. Bonds4

About [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate

[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate (PubChem CID 53241260) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate
PubChem CID53241260
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONS(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO6S2/c1-12(2,3)11(14)19-13-21(17,18)10-7-5-6-9(8-10)20(4,15)16/h5-8,13H,1-4H3
InChIKeySOFMVEDKUGWRLI-UHFFFAOYSA-N
XLogP0.87
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-hydroxy-3-methylsulfonylbenzenesulfonamide
CID 144672810
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
methyl 3-methylsulfonylbenzoate
CID 6432252
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-cyclohexyl-3-methylsulfonylbenzenesulfonamide
CID 6462647
N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
CID 96542928
[(3-methylsulfanylphenyl)sulfonylamino] 2-methylpropanoate
CID 137428443
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
(3-methylsulfonylbenzoyl)azanium
CID 163693398

Frequently Asked Questions

What is the IUPAC name of [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate?
The IUPAC name of [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate (CID 53241260) is [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONS(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate?
The InChIKey is SOFMVEDKUGWRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-12(2,3)11(14)19-13-21(17,18)10-7-5-6-9(8-10)20(4,15)16/h5-8,13H,1-4H3.
What are the key properties of [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate?
[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate has a molecular weight of 335.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 53241260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).