N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide

C15H20F3NO4S — CID 168899076

IUPACN-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide
SMILESCOc1ccc(C(N(C)S(=O)(=O)C2CCOCC2)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO4S/c1-19(24(20,21)13-7-9-23-10-8-13)14(15(16,17)18)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3
InChIKeyLERJELLRRWQJCB-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.74
Rot. Bonds5

About N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide

N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide (PubChem CID 168899076) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide
PubChem CID168899076
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC NameN-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide
SMILESCOc1ccc(C(N(C)S(=O)(=O)C2CCOCC2)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO4S/c1-19(24(20,21)13-7-9-23-10-8-13)14(15(16,17)18)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3
InChIKeyLERJELLRRWQJCB-UHFFFAOYSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
The IUPAC name of N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide (CID 168899076) is N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide.
What is the SMILES notation for N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
The canonical SMILES for N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide is COc1ccc(C(N(C)S(=O)(=O)C2CCOCC2)C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
The InChIKey is LERJELLRRWQJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO4S/c1-19(24(20,21)13-7-9-23-10-8-13)14(15(16,17)18)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide?
N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide has a molecular weight of 367.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]oxane-4-sulfonamide is sourced from PubChem (CID 168899076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).