N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide

C16H15F4NO4S — CID 70040237

IUPACN-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOC(OC)c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C16H15F4NO4S/c1-24-15(25-2)13-11(17)8-9-12(14(13)16(18,19)20)21-26(22,23)10-6-4-3-5-7-10/h3-9,15,21H,1-2H3
InChIKeyCRHKCZVKCKRNCP-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.94
Rot. Bonds6

About N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide

N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 70040237) has the molecular formula C16H15F4NO4S and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID70040237
Molecular FormulaC16H15F4NO4S
Molecular Weight393.36 g/mol
Exact Mass393.07
IUPAC NameN-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOC(OC)c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C16H15F4NO4S/c1-24-15(25-2)13-11(17)8-9-12(14(13)16(18,19)20)21-26(22,23)10-6-4-3-5-7-10/h3-9,15,21H,1-2H3
InChIKeyCRHKCZVKCKRNCP-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 70040237) is N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide is COC(OC)c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is CRHKCZVKCKRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO4S/c1-24-15(25-2)13-11(17)8-9-12(14(13)16(18,19)20)21-26(22,23)10-6-4-3-5-7-10/h3-9,15,21H,1-2H3.
What are the key properties of N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 393.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70040237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).