2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide

C27H24F6N2O5S — CID 155526875

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide
SMILESCCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)
InChIKeyYNDQSYNAWXKDSD-UHFFFAOYSA-N
MW602.55 g/mol
LogP4.83
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide (PubChem CID 155526875) has the molecular formula C27H24F6N2O5S and a molecular weight of 602.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide
PubChem CID155526875
Molecular FormulaC27H24F6N2O5S
Molecular Weight602.55 g/mol
Exact Mass602.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide
SMILESCCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)
InChIKeyYNDQSYNAWXKDSD-UHFFFAOYSA-N
XLogP4.83
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide (CID 155526875) is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide is CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(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-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?
The InChIKey is YNDQSYNAWXKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide has a molecular weight of 602.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide is sourced from PubChem (CID 155526875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).