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

C21H21F6N3O5S — CID 155524235

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide
SMILESCCS(=O)(=O)c1ccc(C(NC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F6N3O5S/c1-3-36(34,35)15-10-4-12(5-11-15)16(30-18(32)28-2)17(31)29-14-8-6-13(7-9-14)19(33,20(22,23)24)21(25,26)27/h4-11,16,33H,3H2,1-2H3,(H,29,31)(H2,28,30,32)
InChIKeyLSYMIBYPOVQXMU-UHFFFAOYSA-N
MW541.47 g/mol
LogP3.40
Rot. Bonds7

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

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide (PubChem CID 155524235) has the molecular formula C21H21F6N3O5S and a molecular weight of 541.47 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide
PubChem CID155524235
Molecular FormulaC21H21F6N3O5S
Molecular Weight541.47 g/mol
Exact Mass541.11
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide
SMILESCCS(=O)(=O)c1ccc(C(NC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F6N3O5S/c1-3-36(34,35)15-10-4-12(5-11-15)16(30-18(32)28-2)17(31)29-14-8-6-13(7-9-14)19(33,20(22,23)24)21(25,26)27/h4-11,16,33H,3H2,1-2H3,(H,29,31)(H2,28,30,32)
InChIKeyLSYMIBYPOVQXMU-UHFFFAOYSA-N
XLogP3.40
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 53.40
H-Bond Donors ≤ 54
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-(methylcarbamoylamino)acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide (CID 155524235) is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)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-(methylcarbamoylamino)acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide is CCS(=O)(=O)c1ccc(C(NC(=O)NC)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-(methylcarbamoylamino)acetamide?
The InChIKey is LSYMIBYPOVQXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O5S/c1-3-36(34,35)15-10-4-12(5-11-15)16(30-18(32)28-2)17(31)29-14-8-6-13(7-9-14)19(33,20(22,23)24)21(25,26)27/h4-11,16,33H,3H2,1-2H3,(H,29,31)(H2,28,30,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(methylcarbamoylamino)acetamide has a molecular weight of 541.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 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-(methylcarbamoylamino)acetamide is sourced from PubChem (CID 155524235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).