4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid

C19H23NO6S — CID 90248454

IUPAC4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C19H23NO6S/c1-2-20-16-4-3-14(27(23,24)25)7-15(16)18(22)26-19-8-11-5-12(9-19)17(21)13(6-11)10-19/h3-4,7,11-13,20H,2,5-6,8-10H2,1H3,(H,23,24,25)
InChIKeyCATZBGWWVYWRSU-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.67
Rot. Bonds5

About 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid

4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid (PubChem CID 90248454) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
PubChem CID90248454
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C19H23NO6S/c1-2-20-16-4-3-14(27(23,24)25)7-15(16)18(22)26-19-8-11-5-12(9-19)17(21)13(6-11)10-19/h3-4,7,11-13,20H,2,5-6,8-10H2,1H3,(H,23,24,25)
InChIKeyCATZBGWWVYWRSU-UHFFFAOYSA-N
XLogP2.67
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
The IUPAC name of 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid (CID 90248454) is 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid is CCNc1ccc(S(=O)(=O)O)cc1C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
The InChIKey is CATZBGWWVYWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-2-20-16-4-3-14(27(23,24)25)7-15(16)18(22)26-19-8-11-5-12(9-19)17(21)13(6-11)10-19/h3-4,7,11-13,20H,2,5-6,8-10H2,1H3,(H,23,24,25).
What are the key properties of 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid has a molecular weight of 393.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 90248454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).