methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate

C13H19NO4S — CID 68845647

IUPACmethyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C)(C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-13(2,19(16,17)14(3)4)11-8-6-7-10(9-11)12(15)18-5/h6-9H,1-5H3
InChIKeyCLWPGGSXDDZKTF-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.60
Rot. Bonds4

About methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate

methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate (PubChem CID 68845647) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate
PubChem CID68845647
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C)(C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-13(2,19(16,17)14(3)4)11-8-6-7-10(9-11)12(15)18-5/h6-9H,1-5H3
InChIKeyCLWPGGSXDDZKTF-UHFFFAOYSA-N
XLogP1.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate?
The IUPAC name of methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate (CID 68845647) is methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate?
The canonical SMILES for methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate is COC(=O)c1cccc(C(C)(C)S(=O)(=O)N(C)C)c1.
What is the InChIKey of methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate?
The InChIKey is CLWPGGSXDDZKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,19(16,17)14(3)4)11-8-6-7-10(9-11)12(15)18-5/h6-9H,1-5H3.
What are the key properties of methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate?
methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate has a molecular weight of 285.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate is sourced from PubChem (CID 68845647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).