N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide

C22H33NO5S — CID 3361071

IUPACN-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
SMILESCCOc1ccc(OCC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H33NO5S/c1-3-26-19-5-6-20(27-4-2)21(12-19)29(24,25)23-7-8-28-22-13-16-9-17(14-22)11-18(10-16)15-22/h5-6,12,16-18,23H,3-4,7-11,13-15H2,1-2H3
InChIKeyKMFLOKLULODDRT-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.75
Rot. Bonds10

About N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide (PubChem CID 3361071) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
PubChem CID3361071
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
SMILESCCOc1ccc(OCC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H33NO5S/c1-3-26-19-5-6-20(27-4-2)21(12-19)29(24,25)23-7-8-28-22-13-16-9-17(14-22)11-18(10-16)15-22/h5-6,12,16-18,23H,3-4,7-11,13-15H2,1-2H3
InChIKeyKMFLOKLULODDRT-UHFFFAOYSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2,5-diethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide (CID 3361071) is N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide is CCOc1ccc(OCC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide?
The InChIKey is KMFLOKLULODDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-3-26-19-5-6-20(27-4-2)21(12-19)29(24,25)23-7-8-28-22-13-16-9-17(14-22)11-18(10-16)15-22/h5-6,12,16-18,23H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide is sourced from PubChem (CID 3361071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).