2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile

C11H13BrFN3O2S — CID 136543390

IUPAC2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile
SMILESCN(C)S(=O)(=O)N(CC#N)Cc1c(F)cccc1Br
InChIInChI=1S/C11H13BrFN3O2S/c1-15(2)19(17,18)16(7-6-14)8-9-10(12)4-3-5-11(9)13/h3-5H,7-8H2,1-2H3
InChIKeyVCRBVIKJTCUSQQ-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.72
Rot. Bonds5

About 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile

2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile (PubChem CID 136543390) has the molecular formula C11H13BrFN3O2S and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile
PubChem CID136543390
Molecular FormulaC11H13BrFN3O2S
Molecular Weight350.21 g/mol
Exact Mass348.99
IUPAC Name2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile
SMILESCN(C)S(=O)(=O)N(CC#N)Cc1c(F)cccc1Br
InChIInChI=1S/C11H13BrFN3O2S/c1-15(2)19(17,18)16(7-6-14)8-9-10(12)4-3-5-11(9)13/h3-5H,7-8H2,1-2H3
InChIKeyVCRBVIKJTCUSQQ-UHFFFAOYSA-N
XLogP1.72
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile?
The IUPAC name of 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile (CID 136543390) is 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile.
What is the SMILES notation for 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile?
The canonical SMILES for 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile is CN(C)S(=O)(=O)N(CC#N)Cc1c(F)cccc1Br.
What is the InChIKey of 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile?
The InChIKey is VCRBVIKJTCUSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O2S/c1-15(2)19(17,18)16(7-6-14)8-9-10(12)4-3-5-11(9)13/h3-5H,7-8H2,1-2H3.
What are the key properties of 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile?
2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile has a molecular weight of 350.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile is sourced from PubChem (CID 136543390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).