N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C15H7F6NO3S — CID 57033800

IUPACN-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C15H7F6NO3S/c16-14(17,18)10-4-1-3-9(7-10)11-5-2-6-12(13(11)15(19,20)21)26(24,25)22-8-23/h1-7H
InChIKeyOQGUAYQXEQNFTH-UHFFFAOYSA-N
MW395.28 g/mol
LogP4.42
Rot. Bonds3

About N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide

N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 57033800) has the molecular formula C15H7F6NO3S and a molecular weight of 395.28 g/mol. Its IUPAC name is N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID57033800
Molecular FormulaC15H7F6NO3S
Molecular Weight395.28 g/mol
Exact Mass395.01
IUPAC NameN-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C15H7F6NO3S/c16-14(17,18)10-4-1-3-9(7-10)11-5-2-6-12(13(11)15(19,20)21)26(24,25)22-8-23/h1-7H
InChIKeyOQGUAYQXEQNFTH-UHFFFAOYSA-N
XLogP4.42
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 57033800) is N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=C=NS(=O)(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is OQGUAYQXEQNFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6NO3S/c16-14(17,18)10-4-1-3-9(7-10)11-5-2-6-12(13(11)15(19,20)21)26(24,25)22-8-23/h1-7H.
What are the key properties of N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 395.28 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 57033800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).