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

C21H21F6NO4S — CID 140890750

IUPACN-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide
SMILESCCOC(c1ccc(-c2cc(S(=O)(=O)CC)ccc2NC(C)=O)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21F6NO4S/c1-4-32-19(20(22,23)24,21(25,26)27)15-8-6-14(7-9-15)17-12-16(33(30,31)5-2)10-11-18(17)28-13(3)29/h6-12H,4-5H2,1-3H3,(H,28,29)
InChIKeyIVEFXNCTENVLMF-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.46
Rot. Bonds7

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

N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide (PubChem CID 140890750) has the molecular formula C21H21F6NO4S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide
PubChem CID140890750
Molecular FormulaC21H21F6NO4S
Molecular Weight497.46 g/mol
Exact Mass497.11
IUPAC NameN-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide
SMILESCCOC(c1ccc(-c2cc(S(=O)(=O)CC)ccc2NC(C)=O)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21F6NO4S/c1-4-32-19(20(22,23)24,21(25,26)27)15-8-6-14(7-9-15)17-12-16(33(30,31)5-2)10-11-18(17)28-13(3)29/h6-12H,4-5H2,1-3H3,(H,28,29)
InChIKeyIVEFXNCTENVLMF-UHFFFAOYSA-N
XLogP5.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide?
The IUPAC name of N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide (CID 140890750) is N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide.
What is the SMILES notation for N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide?
The canonical SMILES for N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide is CCOC(c1ccc(-c2cc(S(=O)(=O)CC)ccc2NC(C)=O)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide?
The InChIKey is IVEFXNCTENVLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO4S/c1-4-32-19(20(22,23)24,21(25,26)27)15-8-6-14(7-9-15)17-12-16(33(30,31)5-2)10-11-18(17)28-13(3)29/h6-12H,4-5H2,1-3H3,(H,28,29).
What are the key properties of N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide?
N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide has a molecular weight of 497.46 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-4-ethylsulfonylphenyl]acetamide is sourced from PubChem (CID 140890750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).