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

C21H18F9NO4S — CID 118144352

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F9NO4S/c1-2-36(33,34)16-9-3-13(4-10-16)11-17(32)31-15-7-5-14(6-8-15)19(20(25,26)27,21(28,29)30)35-12-18(22,23)24/h3-10H,2,11-12H2,1H3,(H,31,32)
InChIKeyMZXCZSSOZYRXOH-UHFFFAOYSA-N
MW551.43 g/mol
LogP5.56
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide (PubChem CID 118144352) has the molecular formula C21H18F9NO4S and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide
PubChem CID118144352
Molecular FormulaC21H18F9NO4S
Molecular Weight551.43 g/mol
Exact Mass551.08
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OCC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F9NO4S/c1-2-36(33,34)16-9-3-13(4-10-16)11-17(32)31-15-7-5-14(6-8-15)19(20(25,26)27,21(28,29)30)35-12-18(22,23)24/h3-10H,2,11-12H2,1H3,(H,31,32)
InChIKeyMZXCZSSOZYRXOH-UHFFFAOYSA-N
XLogP5.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 55.56
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-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide (CID 118144352) is 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OCC(F)(F)F)(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-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide?
The InChIKey is MZXCZSSOZYRXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F9NO4S/c1-2-36(33,34)16-9-3-13(4-10-16)11-17(32)31-15-7-5-14(6-8-15)19(20(25,26)27,21(28,29)30)35-12-18(22,23)24/h3-10H,2,11-12H2,1H3,(H,31,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide has a molecular weight of 551.43 g/mol, XLogP of 5.56, 8 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-(2,2,2-trifluoroethoxy)propan-2-yl]phenyl]acetamide is sourced from PubChem (CID 118144352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).