N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide

C21H31NO4S — CID 585619

IUPACN-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(C)cc1C
InChIInChI=1S/C21H31NO4S/c1-14-6-15(2)20(10-19(14)25-3)27(23,24)22-4-5-26-21-11-16-7-17(12-21)9-18(8-16)13-21/h6,10,16-18,22H,4-5,7-9,11-13H2,1-3H3
InChIKeyZJMIWGIRTGZTOY-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.58
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide (PubChem CID 585619) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
PubChem CID585619
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(C)cc1C
InChIInChI=1S/C21H31NO4S/c1-14-6-15(2)20(10-19(14)25-3)27(23,24)22-4-5-26-21-11-16-7-17(12-21)9-18(8-16)13-21/h6,10,16-18,22H,4-5,7-9,11-13H2,1-3H3
InChIKeyZJMIWGIRTGZTOY-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.58
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]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide (CID 585619) is N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide is COc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(C)cc1C.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The InChIKey is ZJMIWGIRTGZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-14-6-15(2)20(10-19(14)25-3)27(23,24)22-4-5-26-21-11-16-7-17(12-21)9-18(8-16)13-21/h6,10,16-18,22H,4-5,7-9,11-13H2,1-3H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 3.58, 7 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]-5-methoxy-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 585619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).