2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide

C22H23F6NO4S — CID 118395907

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
SMILESCCCOC(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H23F6NO4S/c1-3-13-33-20(21(23,24)25,22(26,27)28)16-7-9-17(10-8-16)29-19(30)14-15-5-11-18(12-6-15)34(31,32)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,29,30)
InChIKeyOJYIBTIBHXSWQC-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.41
Rot. Bonds9

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

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide (PubChem CID 118395907) has the molecular formula C22H23F6NO4S and a molecular weight of 511.48 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
PubChem CID118395907
Molecular FormulaC22H23F6NO4S
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
SMILESCCCOC(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H23F6NO4S/c1-3-13-33-20(21(23,24)25,22(26,27)28)16-7-9-17(10-8-16)29-19(30)14-15-5-11-18(12-6-15)34(31,32)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,29,30)
InChIKeyOJYIBTIBHXSWQC-UHFFFAOYSA-N
XLogP5.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide (CID 118395907) is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide is CCCOC(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
The InChIKey is OJYIBTIBHXSWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO4S/c1-3-13-33-20(21(23,24)25,22(26,27)28)16-7-9-17(10-8-16)29-19(30)14-15-5-11-18(12-6-15)34(31,32)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide has a molecular weight of 511.48 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 118395907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).