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

C19H17F6NO4S — CID 140890757

IUPACN-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(-c2c(NC(C)=O)cccc2C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO4S/c1-3-31(29,30)13-9-7-12(8-10-13)16-14(5-4-6-15(16)26-11(2)27)17(28,18(20,21)22)19(23,24)25/h4-10,28H,3H2,1-2H3,(H,26,27)
InChIKeyWSVGSJLHPXCMJL-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.42
Rot. Bonds5

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

N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide (PubChem CID 140890757) has the molecular formula C19H17F6NO4S and a molecular weight of 469.40 g/mol. Its IUPAC name is N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
PubChem CID140890757
Molecular FormulaC19H17F6NO4S
Molecular Weight469.40 g/mol
Exact Mass469.08
IUPAC NameN-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(-c2c(NC(C)=O)cccc2C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO4S/c1-3-31(29,30)13-9-7-12(8-10-13)16-14(5-4-6-15(16)26-11(2)27)17(28,18(20,21)22)19(23,24)25/h4-10,28H,3H2,1-2H3,(H,26,27)
InChIKeyWSVGSJLHPXCMJL-UHFFFAOYSA-N
XLogP4.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide (CID 140890757) is N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide is CCS(=O)(=O)c1ccc(-c2c(NC(C)=O)cccc2C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
The InChIKey is WSVGSJLHPXCMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO4S/c1-3-31(29,30)13-9-7-12(8-10-13)16-14(5-4-6-15(16)26-11(2)27)17(28,18(20,21)22)19(23,24)25/h4-10,28H,3H2,1-2H3,(H,26,27).
What are the key properties of N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?
N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide has a molecular weight of 469.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfonylphenyl)-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 140890757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).