1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid

C11H14N4O4S — CID 106337038

IUPAC1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
SMILESCN(C)S(=O)(=O)CCn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C11H14N4O4S/c1-14(2)20(18,19)7-6-15-9-5-3-4-8(11(16)17)10(9)12-13-15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyLMTVLUUYEPWYJE-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.02
Rot. Bonds5

About 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid

1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid (PubChem CID 106337038) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
PubChem CID106337038
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
SMILESCN(C)S(=O)(=O)CCn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C11H14N4O4S/c1-14(2)20(18,19)7-6-15-9-5-3-4-8(11(16)17)10(9)12-13-15/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyLMTVLUUYEPWYJE-UHFFFAOYSA-N
XLogP0.02
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid (CID 106337038) is 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid is CN(C)S(=O)(=O)CCn1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is LMTVLUUYEPWYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-14(2)20(18,19)7-6-15-9-5-3-4-8(11(16)17)10(9)12-13-15/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid?
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 106337038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).