N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C21H21F6NO4S — CID 118144354

IUPACN-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCOC(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21F6NO4S/c1-3-32-19(20(22,23)24,21(25,26)27)15-7-9-16(10-8-15)28-18(29)13-14-5-11-17(12-6-14)33(30,31)4-2/h5-12H,3-4,13H2,1-2H3,(H,28,29)
InChIKeyURFAETJRWUZONL-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.02
Rot. Bonds8

About N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 118144354) has the molecular formula C21H21F6NO4S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID118144354
Molecular FormulaC21H21F6NO4S
Molecular Weight497.46 g/mol
Exact Mass497.11
IUPAC NameN-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCOC(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21F6NO4S/c1-3-32-19(20(22,23)24,21(25,26)27)15-7-9-16(10-8-15)28-18(29)13-14-5-11-17(12-6-14)33(30,31)4-2/h5-12H,3-4,13H2,1-2H3,(H,28,29)
InChIKeyURFAETJRWUZONL-UHFFFAOYSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 118144354) is N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCOC(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is URFAETJRWUZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO4S/c1-3-32-19(20(22,23)24,21(25,26)27)15-7-9-16(10-8-15)28-18(29)13-14-5-11-17(12-6-14)33(30,31)4-2/h5-12H,3-4,13H2,1-2H3,(H,28,29).
What are the key properties of N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 497.46 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 118144354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).