N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C20H22F3NO3S — CID 71796592

IUPACN-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)18-8-6-16(7-9-18)14-28(25,26)24-15-19(10-12-27-13-11-19)17-4-2-1-3-5-17/h1-9,24H,10-15H2
InChIKeyLYBVQGVIGFVDMA-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.87
Rot. Bonds6

About N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 71796592) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID71796592
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)18-8-6-16(7-9-18)14-28(25,26)24-15-19(10-12-27-13-11-19)17-4-2-1-3-5-17/h1-9,24H,10-15H2
InChIKeyLYBVQGVIGFVDMA-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 71796592) is N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is LYBVQGVIGFVDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c21-20(22,23)18-8-6-16(7-9-18)14-28(25,26)24-15-19(10-12-27-13-11-19)17-4-2-1-3-5-17/h1-9,24H,10-15H2.
What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxan-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 71796592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).