N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H20F3NO4S — CID 69380535

IUPACN-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cccc(C)c1OC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-12-5-4-6-13(2)17(12)25-14(3)11-22-27(23,24)16-9-7-15(8-10-16)26-18(19,20)21/h4-10,14,22H,11H2,1-3H3
InChIKeyFHMDCTKUWOOPAS-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.95
Rot. Bonds7

About N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 69380535) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID69380535
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC NameN-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cccc(C)c1OC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-12-5-4-6-13(2)17(12)25-14(3)11-22-27(23,24)16-9-7-15(8-10-16)26-18(19,20)21/h4-10,14,22H,11H2,1-3H3
InChIKeyFHMDCTKUWOOPAS-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 69380535) is N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1cccc(C)c1OC(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FHMDCTKUWOOPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-12-5-4-6-13(2)17(12)25-14(3)11-22-27(23,24)16-9-7-15(8-10-16)26-18(19,20)21/h4-10,14,22H,11H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 69380535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).