N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide

C8H5F3N2O2S — CID 60972331

IUPACN-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
SMILESN#CCNS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C8H5F3N2O2S/c9-5-3-6(10)8(7(11)4-5)16(14,15)13-2-1-12/h3-4,13H,2H2
InChIKeySIEYQPXILUJUFQ-UHFFFAOYSA-N
MW250.20 g/mol
LogP0.91
Rot. Bonds3

About N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide

N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide (PubChem CID 60972331) has the molecular formula C8H5F3N2O2S and a molecular weight of 250.20 g/mol. Its IUPAC name is N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
PubChem CID60972331
Molecular FormulaC8H5F3N2O2S
Molecular Weight250.20 g/mol
Exact Mass250.00
IUPAC NameN-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
SMILESN#CCNS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C8H5F3N2O2S/c9-5-3-6(10)8(7(11)4-5)16(14,15)13-2-1-12/h3-4,13H,2H2
InChIKeySIEYQPXILUJUFQ-UHFFFAOYSA-N
XLogP0.91
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
2-[(2,4,6-trifluorophenyl)sulfonylamino]acetamide
CID 64590449
2,4,6-trifluoro-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 83030525
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
N-(4-amino-2,2-dimethylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 106141646
2,4,6-trifluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825089
4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide
CID 113464456
3-[(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 54881721
2,4,6-trifluorobenzenesulfonohydrazide
CID 60971581
2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 65223007
N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide
CID 114148263

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide (CID 60972331) is N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide is N#CCNS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is SIEYQPXILUJUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2S/c9-5-3-6(10)8(7(11)4-5)16(14,15)13-2-1-12/h3-4,13H,2H2.
What are the key properties of N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide?
N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 250.20 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 60972331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).