[4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate

C23H24FNO4S — CID 155814656

IUPAC[4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H24FNO4S/c24-18-1-7-21(8-2-18)30(27,28)29-20-5-3-19(4-6-20)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2,(H,25,26)
InChIKeyLLXLLGJJXOHBLG-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.75
Rot. Bonds5

About [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate

[4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate (PubChem CID 155814656) has the molecular formula C23H24FNO4S and a molecular weight of 429.51 g/mol. Its IUPAC name is [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate
PubChem CID155814656
Molecular FormulaC23H24FNO4S
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name[4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H24FNO4S/c24-18-1-7-21(8-2-18)30(27,28)29-20-5-3-19(4-6-20)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2,(H,25,26)
InChIKeyLLXLLGJJXOHBLG-UHFFFAOYSA-N
XLogP4.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 127045883
CID 127045883
CID 155522133
CID 155522133
CID 155532639
CID 155532639
CID 155538277
CID 155538277
CID 155541761
CID 155541761
CID 155560593
CID 155560593
CID 155563065
CID 155563065
CID 155566859
CID 155566859
CID 155816634
CID 155816634
CID 127045882
CID 127045882
CID 155512949
CID 155512949
CID 155530954
CID 155530954

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate (CID 155814656) is [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is LLXLLGJJXOHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4S/c24-18-1-7-21(8-2-18)30(27,28)29-20-5-3-19(4-6-20)25-22(26)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2,(H,25,26).
What are the key properties of [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
[4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate has a molecular weight of 429.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonylamino)phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 155814656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).