4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide

C15H13F3N2O2S — CID 5419735

IUPAC4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H13F3N2O2S/c1-11-7-9-13(10-8-11)23(21,22)20-19-14(15(16,17)18)12-5-3-2-4-6-12/h2-10,20H,1H3/b19-14+
InChIKeyQACLRZKZKDFMCQ-XMHGGMMESA-N
MW342.34 g/mol
LogP3.24
Rot. Bonds4

About 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide

4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide (PubChem CID 5419735) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide
PubChem CID5419735
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H13F3N2O2S/c1-11-7-9-13(10-8-11)23(21,22)20-19-14(15(16,17)18)12-5-3-2-4-6-12/h2-10,20H,1H3/b19-14+
InChIKeyQACLRZKZKDFMCQ-XMHGGMMESA-N
XLogP3.24
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide (CID 5419735) is 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide?
The InChIKey is QACLRZKZKDFMCQ-XMHGGMMESA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-11-7-9-13(10-8-11)23(21,22)20-19-14(15(16,17)18)12-5-3-2-4-6-12/h2-10,20H,1H3/b19-14+.
What are the key properties of 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide?
4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide has a molecular weight of 342.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]benzenesulfonamide is sourced from PubChem (CID 5419735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).