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

C15H7F6NO5S — CID 57021957

IUPACN-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1OC(F)(F)F
InChIInChI=1S/C15H7F6NO5S/c16-14(17,18)26-10-4-1-3-9(7-10)11-5-2-6-12(28(24,25)22-8-23)13(11)27-15(19,20)21/h1-7H
InChIKeyMVLKLPJDHJZCQB-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.18
Rot. Bonds5

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

N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 57021957) has the molecular formula C15H7F6NO5S and a molecular weight of 427.28 g/mol. Its IUPAC name is N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID57021957
Molecular FormulaC15H7F6NO5S
Molecular Weight427.28 g/mol
Exact Mass426.99
IUPAC NameN-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1OC(F)(F)F
InChIInChI=1S/C15H7F6NO5S/c16-14(17,18)26-10-4-1-3-9(7-10)11-5-2-6-12(28(24,25)22-8-23)13(11)27-15(19,20)21/h1-7H
InChIKeyMVLKLPJDHJZCQB-UHFFFAOYSA-N
XLogP4.18
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 57021957) is N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is O=C=NS(=O)(=O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1OC(F)(F)F.
What is the InChIKey of N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is MVLKLPJDHJZCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6NO5S/c16-14(17,18)26-10-4-1-3-9(7-10)11-5-2-6-12(28(24,25)22-8-23)13(11)27-15(19,20)21/h1-7H.
What are the key properties of N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 427.28 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-2-(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 57021957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).