N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

C20H22F3NO5S — CID 72717856

IUPACN-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccccc1C1(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CCOCC1
InChIInChI=1S/C20H22F3NO5S/c1-27-16-7-3-2-6-15(16)19(10-12-28-13-11-19)14-24-30(25,26)18-9-5-4-8-17(18)29-20(21,22)23/h2-9,24H,10-14H2,1H3
InChIKeyGGTBCWMCQCIFTF-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.62
Rot. Bonds7

About N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 72717856) has the molecular formula C20H22F3NO5S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID72717856
Molecular FormulaC20H22F3NO5S
Molecular Weight445.46 g/mol
Exact Mass445.12
IUPAC NameN-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccccc1C1(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CCOCC1
InChIInChI=1S/C20H22F3NO5S/c1-27-16-7-3-2-6-15(16)19(10-12-28-13-11-19)14-24-30(25,26)18-9-5-4-8-17(18)29-20(21,22)23/h2-9,24H,10-14H2,1H3
InChIKeyGGTBCWMCQCIFTF-UHFFFAOYSA-N
XLogP3.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 72717856) is N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1ccccc1C1(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CCOCC1.
What is the InChIKey of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GGTBCWMCQCIFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5S/c1-27-16-7-3-2-6-15(16)19(10-12-28-13-11-19)14-24-30(25,26)18-9-5-4-8-17(18)29-20(21,22)23/h2-9,24H,10-14H2,1H3.
What are the key properties of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 445.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 72717856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).