1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid

C13H18N2O4S — CID 81165374

IUPAC1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(NC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-15(2)20(18,19)11-6-4-10(5-7-11)14-13(12(16)17)8-3-9-13/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyMICZTPLILAYJEJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.36
Rot. Bonds5

About 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid

1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 81165374) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID81165374
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(NC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-15(2)20(18,19)11-6-4-10(5-7-11)14-13(12(16)17)8-3-9-13/h4-7,14H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyMICZTPLILAYJEJ-UHFFFAOYSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid (CID 81165374) is 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid is CN(C)S(=O)(=O)c1ccc(NC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is MICZTPLILAYJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-15(2)20(18,19)11-6-4-10(5-7-11)14-13(12(16)17)8-3-9-13/h4-7,14H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid?
1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylsulfamoyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81165374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).