N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide

C20H29NO4S — CID 4558022

IUPACN-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H29NO4S/c1-2-24-18-3-5-19(6-4-18)26(22,23)21-7-8-25-20-12-15-9-16(13-20)11-17(10-15)14-20/h3-6,15-17,21H,2,7-14H2,1H3
InChIKeyCMSRKNXYUYSVIN-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide (PubChem CID 4558022) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide
PubChem CID4558022
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H29NO4S/c1-2-24-18-3-5-19(6-4-18)26(22,23)21-7-8-25-20-12-15-9-16(13-20)11-17(10-15)14-20/h3-6,15-17,21H,2,7-14H2,1H3
InChIKeyCMSRKNXYUYSVIN-UHFFFAOYSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide (CID 4558022) is N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide?
The InChIKey is CMSRKNXYUYSVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-2-24-18-3-5-19(6-4-18)26(22,23)21-7-8-25-20-12-15-9-16(13-20)11-17(10-15)14-20/h3-6,15-17,21H,2,7-14H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide has a molecular weight of 379.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 4558022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).