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

C22H22F6N2O5S — CID 162678561

IUPAC(2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F6N2O5S/c1-3-36(34,35)16-10-4-13(5-11-16)17(12-18(31)29-2)19(32)30-15-8-6-14(7-9-15)20(33,21(23,24)25)22(26,27)28/h4-11,17,33H,3,12H2,1-2H3,(H,29,31)(H,30,32)/t17-/m1/s1
InChIKeyFQOWZQYVIFDJJK-QGZVFWFLSA-N
MW540.48 g/mol
LogP3.65
Rot. Bonds8

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

(2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide (PubChem CID 162678561) has the molecular formula C22H22F6N2O5S and a molecular weight of 540.48 g/mol. Its IUPAC name is (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide
PubChem CID162678561
Molecular FormulaC22H22F6N2O5S
Molecular Weight540.48 g/mol
Exact Mass540.12
IUPAC Name(2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F6N2O5S/c1-3-36(34,35)16-10-4-13(5-11-16)17(12-18(31)29-2)19(32)30-15-8-6-14(7-9-15)20(33,21(23,24)25)22(26,27)28/h4-11,17,33H,3,12H2,1-2H3,(H,29,31)(H,30,32)/t17-/m1/s1
InChIKeyFQOWZQYVIFDJJK-QGZVFWFLSA-N
XLogP3.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide 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 (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide?
The IUPAC name of (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide (CID 162678561) is (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide.
What is the SMILES notation for (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide?
The canonical SMILES for (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide is CCS(=O)(=O)c1ccc([C@@H](CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide?
The InChIKey is FQOWZQYVIFDJJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F6N2O5S/c1-3-36(34,35)16-10-4-13(5-11-16)17(12-18(31)29-2)19(32)30-15-8-6-14(7-9-15)20(33,21(23,24)25)22(26,27)28/h4-11,17,33H,3,12H2,1-2H3,(H,29,31)(H,30,32)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide?
(2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide has a molecular weight of 540.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N'-methylbutanediamide is sourced from PubChem (CID 162678561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).