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

C19H17F6NO3S — CID 118395947

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F6NO3S/c1-2-30(28,29)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(18(20,21)22)19(23,24)25/h3-10,17H,2,11H2,1H3,(H,26,27)
InChIKeyRCLTXVLRVSWDOB-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.87
Rot. Bonds6

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

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide (PubChem CID 118395947) has the molecular formula C19H17F6NO3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide
PubChem CID118395947
Molecular FormulaC19H17F6NO3S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F6NO3S/c1-2-30(28,29)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(18(20,21)22)19(23,24)25/h3-10,17H,2,11H2,1H3,(H,26,27)
InChIKeyRCLTXVLRVSWDOB-UHFFFAOYSA-N
XLogP4.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide (CID 118395947) is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(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-hexafluoropropan-2-yl)phenyl]acetamide?
The InChIKey is RCLTXVLRVSWDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3S/c1-2-30(28,29)15-9-3-12(4-10-15)11-16(27)26-14-7-5-13(6-8-14)17(18(20,21)22)19(23,24)25/h3-10,17H,2,11H2,1H3,(H,26,27).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide has a molecular weight of 453.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 118395947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).