4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide

C23H27F4NO4S — CID 70645811

IUPAC4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(Cc2cc(OC(F)(F)F)ccc2F)C2CCOCC2)cc1
InChIInChI=1S/C23H27F4NO4S/c1-22(2,3)17-4-7-20(8-5-17)33(29,30)28(18-10-12-31-13-11-18)15-16-14-19(6-9-21(16)24)32-23(25,26)27/h4-9,14,18H,10-13,15H2,1-3H3
InChIKeyIQGIBJDIHOPWIP-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.39
Rot. Bonds6

About 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide

4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 70645811) has the molecular formula C23H27F4NO4S and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID70645811
Molecular FormulaC23H27F4NO4S
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(Cc2cc(OC(F)(F)F)ccc2F)C2CCOCC2)cc1
InChIInChI=1S/C23H27F4NO4S/c1-22(2,3)17-4-7-20(8-5-17)33(29,30)28(18-10-12-31-13-11-18)15-16-14-19(6-9-21(16)24)32-23(25,26)27/h4-9,14,18H,10-13,15H2,1-3H3
InChIKeyIQGIBJDIHOPWIP-UHFFFAOYSA-N
XLogP5.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide (CID 70645811) is 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N(Cc2cc(OC(F)(F)F)ccc2F)C2CCOCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is IQGIBJDIHOPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4NO4S/c1-22(2,3)17-4-7-20(8-5-17)33(29,30)28(18-10-12-31-13-11-18)15-16-14-19(6-9-21(16)24)32-23(25,26)27/h4-9,14,18H,10-13,15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide?
4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 489.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 70645811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).