N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide

C18H24F3NO4S — CID 71796136

IUPACN-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1
InChIInChI=1S/C18H24F3NO4S/c1-13(2)27(24,25)16-5-3-14(4-6-16)11-17(23)22(12-18(19,20)21)15-7-9-26-10-8-15/h3-6,13,15H,7-12H2,1-2H3
InChIKeyZBUCZHCEILKLQY-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.98
Rot. Bonds6

About N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide

N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71796136) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71796136
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC NameN-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1
InChIInChI=1S/C18H24F3NO4S/c1-13(2)27(24,25)16-5-3-14(4-6-16)11-17(23)22(12-18(19,20)21)15-7-9-26-10-8-15/h3-6,13,15H,7-12H2,1-2H3
InChIKeyZBUCZHCEILKLQY-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 71796136) is N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)S(=O)(=O)c1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1.
What is the InChIKey of N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZBUCZHCEILKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-13(2)27(24,25)16-5-3-14(4-6-16)11-17(23)22(12-18(19,20)21)15-7-9-26-10-8-15/h3-6,13,15H,7-12H2,1-2H3.
What are the key properties of N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide?
N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71796136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).