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

C26H30F6N2O4S — CID 118395930

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OCCN3CCCCC3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H30F6N2O4S/c1-2-39(36,37)22-12-6-19(7-13-22)18-23(35)33-21-10-8-20(9-11-21)24(25(27,28)29,26(30,31)32)38-17-16-34-14-4-3-5-15-34/h6-13H,2-5,14-18H2,1H3,(H,33,35)
InChIKeyJFFZBLLBODZVLQ-UHFFFAOYSA-N
MW580.59 g/mol
LogP5.48
Rot. Bonds10

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

2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide (PubChem CID 118395930) has the molecular formula C26H30F6N2O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
PubChem CID118395930
Molecular FormulaC26H30F6N2O4S
Molecular Weight580.59 g/mol
Exact Mass580.18
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OCCN3CCCCC3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H30F6N2O4S/c1-2-39(36,37)22-12-6-19(7-13-22)18-23(35)33-21-10-8-20(9-11-21)24(25(27,28)29,26(30,31)32)38-17-16-34-14-4-3-5-15-34/h6-13H,2-5,14-18H2,1H3,(H,33,35)
InChIKeyJFFZBLLBODZVLQ-UHFFFAOYSA-N
XLogP5.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
2-(4-ethylsulfonylphenyl)-N-[4-(2-methoxypropan-2-yl)phenyl]acetamide
CID 155529665
1-[2-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]oxyethyl]piperidine
CID 20773347
2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39724550
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395806
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide (CID 118395930) is 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OCCN3CCCCC3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide?
The InChIKey is JFFZBLLBODZVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O4S/c1-2-39(36,37)22-12-6-19(7-13-22)18-23(35)33-21-10-8-20(9-11-21)24(25(27,28)29,26(30,31)32)38-17-16-34-14-4-3-5-15-34/h6-13H,2-5,14-18H2,1H3,(H,33,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide has a molecular weight of 580.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide is sourced from PubChem (CID 118395930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).