3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid

C19H25NO5S — CID 90248468

IUPAC3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H25NO5S/c1-2-20-17-4-3-15(26(22,23)24)10-16(17)19(21)25-18-13-6-11-5-12(8-13)9-14(18)7-11/h3-4,10-14,18,20H,2,5-9H2,1H3,(H,22,23,24)
InChIKeyAOACLTRLYHINNS-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.35
Rot. Bonds5

About 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid

3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid (PubChem CID 90248468) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid
PubChem CID90248468
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid
SMILESCCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H25NO5S/c1-2-20-17-4-3-15(26(22,23)24)10-16(17)19(21)25-18-13-6-11-5-12(8-13)9-14(18)7-11/h3-4,10-14,18,20H,2,5-9H2,1H3,(H,22,23,24)
InChIKeyAOACLTRLYHINNS-UHFFFAOYSA-N
XLogP3.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid?
The IUPAC name of 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid (CID 90248468) is 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid.
What is the SMILES notation for 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid?
The canonical SMILES for 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid is CCNc1ccc(S(=O)(=O)O)cc1C(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid?
The InChIKey is AOACLTRLYHINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-2-20-17-4-3-15(26(22,23)24)10-16(17)19(21)25-18-13-6-11-5-12(8-13)9-14(18)7-11/h3-4,10-14,18,20H,2,5-9H2,1H3,(H,22,23,24).
What are the key properties of 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid?
3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid has a molecular weight of 379.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyloxycarbonyl)-4-(ethylamino)benzenesulfonic acid is sourced from PubChem (CID 90248468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).