N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide

C15H13F3N2O2S — CID 11841933

IUPACN'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide
SMILESCN(/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3N2O2S/c1-20(12-8-4-2-5-9-12)14(15(16,17)18)19-23(21,22)13-10-6-3-7-11-13/h2-11H,1H3/b19-14-
InChIKeyQXSIAMYYYLVOPV-RGEXLXHISA-N
MW342.34 g/mol
LogP3.47
Rot. Bonds3

About N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide

N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide (PubChem CID 11841933) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide
PubChem CID11841933
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC NameN'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide
SMILESCN(/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3N2O2S/c1-20(12-8-4-2-5-9-12)14(15(16,17)18)19-23(21,22)13-10-6-3-7-11-13/h2-11H,1H3/b19-14-
InChIKeyQXSIAMYYYLVOPV-RGEXLXHISA-N
XLogP3.47
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide?
The IUPAC name of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide (CID 11841933) is N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide?
The canonical SMILES for N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide is CN(/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide?
The InChIKey is QXSIAMYYYLVOPV-RGEXLXHISA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-20(12-8-4-2-5-9-12)14(15(16,17)18)19-23(21,22)13-10-6-3-7-11-13/h2-11H,1H3/b19-14-.
What are the key properties of N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide?
N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide has a molecular weight of 342.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-2,2,2-trifluoro-N-methyl-N-phenylethanimidamide is sourced from PubChem (CID 11841933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).