N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C21H22F3NO4S — CID 18971769

IUPACN-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1OC1CC2CCC1C2
InChIInChI=1S/C21H22F3NO4S/c1-28-18-9-6-15(12-20(18)29-19-11-13-2-3-16(19)10-13)14-4-7-17(8-5-14)25-30(26,27)21(22,23)24/h4-9,12-13,16,19,25H,2-3,10-11H2,1H3
InChIKeyXXPOCIMUSBPJAE-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.19
Rot. Bonds6

About N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 18971769) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID18971769
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC NameN-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1OC1CC2CCC1C2
InChIInChI=1S/C21H22F3NO4S/c1-28-18-9-6-15(12-20(18)29-19-11-13-2-3-16(19)10-13)14-4-7-17(8-5-14)25-30(26,27)21(22,23)24/h4-9,12-13,16,19,25H,2-3,10-11H2,1H3
InChIKeyXXPOCIMUSBPJAE-UHFFFAOYSA-N
XLogP5.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide 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 N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 18971769) is N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is COc1ccc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1OC1CC2CCC1C2.
What is the InChIKey of N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XXPOCIMUSBPJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-28-18-9-6-15(12-20(18)29-19-11-13-2-3-16(19)10-13)14-4-7-17(8-5-14)25-30(26,27)21(22,23)24/h4-9,12-13,16,19,25H,2-3,10-11H2,1H3.
What are the key properties of N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 18971769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).