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

C22H23F6NO4S — CID 140890741

IUPACN-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
SMILESCCCOC(c1ccc(NC(C)=O)c(-c2ccc(S(=O)(=O)CC)cc2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H23F6NO4S/c1-4-12-33-20(21(23,24)25,22(26,27)28)16-8-11-19(29-14(3)30)18(13-16)15-6-9-17(10-7-15)34(31,32)5-2/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)
InChIKeyAQGCXBQMMVHVQH-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.85
Rot. Bonds8

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

N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide (PubChem CID 140890741) has the molecular formula C22H23F6NO4S and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
PubChem CID140890741
Molecular FormulaC22H23F6NO4S
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC NameN-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide
SMILESCCCOC(c1ccc(NC(C)=O)c(-c2ccc(S(=O)(=O)CC)cc2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H23F6NO4S/c1-4-12-33-20(21(23,24)25,22(26,27)28)16-8-11-19(29-14(3)30)18(13-16)15-6-9-17(10-7-15)34(31,32)5-2/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)
InChIKeyAQGCXBQMMVHVQH-UHFFFAOYSA-N
XLogP5.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide (CID 140890741) is N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide is CCCOC(c1ccc(NC(C)=O)c(-c2ccc(S(=O)(=O)CC)cc2)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
The InChIKey is AQGCXBQMMVHVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO4S/c1-4-12-33-20(21(23,24)25,22(26,27)28)16-8-11-19(29-14(3)30)18(13-16)15-6-9-17(10-7-15)34(31,32)5-2/h6-11,13H,4-5,12H2,1-3H3,(H,29,30).
What are the key properties of N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide?
N-[2-(4-ethylsulfonylphenyl)-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 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfonylphenyl)-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 140890741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).