3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid

C21H27NO7S — CID 90248456

IUPAC3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2
InChIInChI=1S/C21H27NO7S/c1-3-22-18-5-4-16(30(25,26)27)8-17(18)20(24)28-19-14-6-13-7-15(19)11-21(9-13,10-14)29-12(2)23/h4-5,8,13-15,19,22H,3,6-7,9-11H2,1-2H3,(H,25,26,27)
InChIKeyXHAUOMFBFDCDIB-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.03
Rot. Bonds6

About 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid

3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid (PubChem CID 90248456) has the molecular formula C21H27NO7S and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
PubChem CID90248456
Molecular FormulaC21H27NO7S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2
InChIInChI=1S/C21H27NO7S/c1-3-22-18-5-4-16(30(25,26)27)8-17(18)20(24)28-19-14-6-13-7-15(19)11-21(9-13,10-14)29-12(2)23/h4-5,8,13-15,19,22H,3,6-7,9-11H2,1-2H3,(H,25,26,27)
InChIKeyXHAUOMFBFDCDIB-UHFFFAOYSA-N
XLogP3.03
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethylamino)-3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
CID 90248454
3-(2-Adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid
CID 90248468
3-Decoxycarbonyl-4-(ethylamino)benzenesulfonic acid
CID 90248471
3-[(5-Amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
CID 90248481
Propan-2-yl 2-(cyclohexylamino)-5-sulfamoylbenzoate
CID 140329662
Ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate
CID 155732612
4-Amino-3-(4-phenylpiperidin-4-yl)oxycarbonylbenzenesulfonic acid
CID 169587001
Methyl 2-(2,2-diphenylethylamino)-5-sulfamoylbenzoate
CID 60379930
Methyl 2-[2-(3,5-dimethylphenyl)ethylamino]-5-sulfamoylbenzoate
CID 132479129
methyl 2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]-5-sulfamoylbenzoate
CID 146130440

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
The IUPAC name of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid (CID 90248456) is 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid.
What is the SMILES notation for 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
The canonical SMILES for 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid is CCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC1CC(OC(C)=O)(C3)C2.
What is the InChIKey of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
The InChIKey is XHAUOMFBFDCDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7S/c1-3-22-18-5-4-16(30(25,26)27)8-17(18)20(24)28-19-14-6-13-7-15(19)11-21(9-13,10-14)29-12(2)23/h4-5,8,13-15,19,22H,3,6-7,9-11H2,1-2H3,(H,25,26,27).
What are the key properties of 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid has a molecular weight of 437.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid is sourced from PubChem (CID 90248456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).