2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

C18H20F3NO4S — CID 30366133

IUPAC2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO4S/c1-12-9-16(25-3)17(10-13(12)2)27(23,24)22-7-8-26-15-6-4-5-14(11-15)18(19,20)21/h4-6,9-11,22H,7-8H2,1-3H3
InChIKeyNRWTUEWHRUTFFR-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.69
Rot. Bonds7

About 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (PubChem CID 30366133) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
PubChem CID30366133
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO4S/c1-12-9-16(25-3)17(10-13(12)2)27(23,24)22-7-8-26-15-6-4-5-14(11-15)18(19,20)21/h4-6,9-11,22H,7-8H2,1-3H3
InChIKeyNRWTUEWHRUTFFR-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (CID 30366133) is 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The InChIKey is NRWTUEWHRUTFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-12-9-16(25-3)17(10-13(12)2)27(23,24)22-7-8-26-15-6-4-5-14(11-15)18(19,20)21/h4-6,9-11,22H,7-8H2,1-3H3.
What are the key properties of 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 30366133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).