(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate

C26H29NO5S — CID 134252769

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(=O)c1ccccc1
InChIInChI=1S/C26H29NO5S/c1-17(24(28)21-5-3-2-4-6-21)32-33(30,31)23-9-7-22(8-10-23)25(29)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h2-10,17-20H,11-16H2,1H3,(H,27,29)
InChIKeyUEVDTIFVAMPDOJ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.36
Rot. Bonds7

About (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate

(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate (PubChem CID 134252769) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate
PubChem CID134252769
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(=O)c1ccccc1
InChIInChI=1S/C26H29NO5S/c1-17(24(28)21-5-3-2-4-6-21)32-33(30,31)23-9-7-22(8-10-23)25(29)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h2-10,17-20H,11-16H2,1H3,(H,27,29)
InChIKeyUEVDTIFVAMPDOJ-UHFFFAOYSA-N
XLogP4.36
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantylamino)-1-oxopropan-2-yl]benzamide
CID 146122763
N-(1-adamantyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2927302
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide
CID 19062748
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(3-amino-1-adamantyl)benzamide
CID 67481027
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
N-(1-adamantyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 24539659
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate (CID 134252769) is (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate is CC(OS(=O)(=O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate?
The InChIKey is UEVDTIFVAMPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-17(24(28)21-5-3-2-4-6-21)32-33(30,31)23-9-7-22(8-10-23)25(29)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h2-10,17-20H,11-16H2,1H3,(H,27,29).
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate?
(1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate has a molecular weight of 467.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-(1-adamantylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 134252769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).