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

C23H25F6NO4S — CID 140890744

IUPACN-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(OCC(C)C)(C(F)(F)F)C(F)(F)F)ccc2NC(C)=O)cc1
InChIInChI=1S/C23H25F6NO4S/c1-5-35(32,33)18-9-6-16(7-10-18)19-12-17(8-11-20(19)30-15(4)31)21(22(24,25)26,23(27,28)29)34-13-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,30,31)
InChIKeyUOHFOTDDAANRGU-UHFFFAOYSA-N
MW525.51 g/mol
LogP6.10
Rot. Bonds8

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

N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide (PubChem CID 140890744) has the molecular formula C23H25F6NO4S and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide
PubChem CID140890744
Molecular FormulaC23H25F6NO4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC NameN-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(OCC(C)C)(C(F)(F)F)C(F)(F)F)ccc2NC(C)=O)cc1
InChIInChI=1S/C23H25F6NO4S/c1-5-35(32,33)18-9-6-16(7-10-18)19-12-17(8-11-20(19)30-15(4)31)21(22(24,25)26,23(27,28)29)34-13-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,30,31)
InChIKeyUOHFOTDDAANRGU-UHFFFAOYSA-N
XLogP6.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide?
The IUPAC name of N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide (CID 140890744) is N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(-c2cc(C(OCC(C)C)(C(F)(F)F)C(F)(F)F)ccc2NC(C)=O)cc1.
What is the InChIKey of N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide?
The InChIKey is UOHFOTDDAANRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO4S/c1-5-35(32,33)18-9-6-16(7-10-18)19-12-17(8-11-20(19)30-15(4)31)21(22(24,25)26,23(27,28)29)34-13-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,30,31).
What are the key properties of N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide?
N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide has a molecular weight of 525.51 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfonylphenyl)-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]phenyl]acetamide is sourced from PubChem (CID 140890744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).