N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide

C19H25Cl2NO4S — CID 4037217

IUPACN-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide
SMILESCOc1cc(Cl)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C19H25Cl2NO4S/c1-25-17-7-16(21)18(8-15(17)20)27(23,24)22-2-3-26-19-9-12-4-13(10-19)6-14(5-12)11-19/h7-8,12-14,22H,2-6,9-11H2,1H3
InChIKeyWIZIGUHFQKCQLH-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.27
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide (PubChem CID 4037217) has the molecular formula C19H25Cl2NO4S and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide
PubChem CID4037217
Molecular FormulaC19H25Cl2NO4S
Molecular Weight434.39 g/mol
Exact Mass433.09
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide
SMILESCOc1cc(Cl)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C19H25Cl2NO4S/c1-25-17-7-16(21)18(8-15(17)20)27(23,24)22-2-3-26-19-9-12-4-13(10-19)6-14(5-12)11-19/h7-8,12-14,22H,2-6,9-11H2,1H3
InChIKeyWIZIGUHFQKCQLH-UHFFFAOYSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide (CID 4037217) is N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide is COc1cc(Cl)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide?
The InChIKey is WIZIGUHFQKCQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO4S/c1-25-17-7-16(21)18(8-15(17)20)27(23,24)22-2-3-26-19-9-12-4-13(10-19)6-14(5-12)11-19/h7-8,12-14,22H,2-6,9-11H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide has a molecular weight of 434.39 g/mol, XLogP of 4.27, 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]-2,5-dichloro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 4037217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).