methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate

C12H17NO5S2 — CID 103833667

IUPACmethyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCCCS(C)=O
InChIInChI=1S/C12H17NO5S2/c1-18-12(14)10-6-3-4-7-11(10)20(16,17)13-8-5-9-19(2)15/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKeyOMJSKVLTNUWUSC-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.52
Rot. Bonds7

About methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate

methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate (PubChem CID 103833667) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
PubChem CID103833667
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Namemethyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCCCS(C)=O
InChIInChI=1S/C12H17NO5S2/c1-18-12(14)10-6-3-4-7-11(10)20(16,17)13-8-5-9-19(2)15/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKeyOMJSKVLTNUWUSC-UHFFFAOYSA-N
XLogP0.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-(2-butoxyethylsulfamoyl)benzoate
CID 103833549
methyl 2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoate
CID 115755650
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
methyl 2-[2-(cyclopropylamino)ethylsulfamoyl]benzoate
CID 62665529
methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate
CID 103833480
methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
methyl 2-[(1-methylcyclopropyl)methylsulfamoyl]benzoate
CID 103836700
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate?
The IUPAC name of methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate (CID 103833667) is methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate is COC(=O)c1ccccc1S(=O)(=O)NCCCS(C)=O.
What is the InChIKey of methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate?
The InChIKey is OMJSKVLTNUWUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-18-12(14)10-6-3-4-7-11(10)20(16,17)13-8-5-9-19(2)15/h3-4,6-7,13H,5,8-9H2,1-2H3.
What are the key properties of methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate?
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate has a molecular weight of 319.40 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate is sourced from PubChem (CID 103833667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).