4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide

C20H22F3NO3S2 — CID 118527303

IUPAC4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2SC(F)(F)F)C2CCOCC2)cc1
InChIInChI=1S/C20H22F3NO3S2/c1-15-6-8-18(9-7-15)29(25,26)24(17-10-12-27-13-11-17)14-16-4-2-3-5-19(16)28-20(21,22)23/h2-9,17H,10-14H2,1H3
InChIKeySYQHZPBYDYFSSL-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.98
Rot. Bonds6

About 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide

4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide (PubChem CID 118527303) has the molecular formula C20H22F3NO3S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
PubChem CID118527303
Molecular FormulaC20H22F3NO3S2
Molecular Weight445.53 g/mol
Exact Mass445.10
IUPAC Name4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2SC(F)(F)F)C2CCOCC2)cc1
InChIInChI=1S/C20H22F3NO3S2/c1-15-6-8-18(9-7-15)29(25,26)24(17-10-12-27-13-11-17)14-16-4-2-3-5-19(16)28-20(21,22)23/h2-9,17H,10-14H2,1H3
InChIKeySYQHZPBYDYFSSL-UHFFFAOYSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide (CID 118527303) is 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2SC(F)(F)F)C2CCOCC2)cc1.
What is the InChIKey of 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is SYQHZPBYDYFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S2/c1-15-6-8-18(9-7-15)29(25,26)24(17-10-12-27-13-11-17)14-16-4-2-3-5-19(16)28-20(21,22)23/h2-9,17H,10-14H2,1H3.
What are the key properties of 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 445.53 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxan-4-yl)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 118527303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).