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

C19H26N2O5S — CID 90248481

IUPAC3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC1CC(N)(C3)C2
InChIInChI=1S/C19H26N2O5S/c1-2-21-16-4-3-14(27(23,24)25)7-15(16)18(22)26-17-12-5-11-6-13(17)10-19(20,8-11)9-12/h3-4,7,11-13,17,21H,2,5-6,8-10,20H2,1H3,(H,23,24,25)
InChIKeyMFPANUKNJJWXRJ-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.43
Rot. Bonds5

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

3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid (PubChem CID 90248481) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
PubChem CID90248481
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC1CC(N)(C3)C2
InChIInChI=1S/C19H26N2O5S/c1-2-21-16-4-3-14(27(23,24)25)7-15(16)18(22)26-17-12-5-11-6-13(17)10-19(20,8-11)9-12/h3-4,7,11-13,17,21H,2,5-6,8-10,20H2,1H3,(H,23,24,25)
InChIKeyMFPANUKNJJWXRJ-UHFFFAOYSA-N
XLogP2.43
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
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 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
The IUPAC name of 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid (CID 90248481) is 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid.
What is the SMILES notation for 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
The canonical SMILES for 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid is CCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC1CC(N)(C3)C2.
What is the InChIKey of 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
The InChIKey is MFPANUKNJJWXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-2-21-16-4-3-14(27(23,24)25)7-15(16)18(22)26-17-12-5-11-6-13(17)10-19(20,8-11)9-12/h3-4,7,11-13,17,21H,2,5-6,8-10,20H2,1H3,(H,23,24,25).
What are the key properties of 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid?
3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid has a molecular weight of 394.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid is sourced from PubChem (CID 90248481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).