N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide

C19H25Cl2NO4S — CID 4584451

IUPACN-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)ccc(Cl)c1Cl
InChIInChI=1S/C19H25Cl2NO4S/c1-25-18-16(3-2-15(20)17(18)21)27(23,24)22-4-5-26-19-9-12-6-13(10-19)8-14(7-12)11-19/h2-3,12-14,22H,4-11H2,1H3
InChIKeyLWQFCRYRMAATSL-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.27
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide (PubChem CID 4584451) has the molecular formula C19H25Cl2NO4S and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
PubChem CID4584451
Molecular FormulaC19H25Cl2NO4S
Molecular Weight434.39 g/mol
Exact Mass433.09
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)ccc(Cl)c1Cl
InChIInChI=1S/C19H25Cl2NO4S/c1-25-18-16(3-2-15(20)17(18)21)27(23,24)22-4-5-26-19-9-12-6-13(10-19)8-14(7-12)11-19/h2-3,12-14,22H,4-11H2,1H3
InChIKeyLWQFCRYRMAATSL-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide (CID 4584451) is N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide is COc1c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)ccc(Cl)c1Cl.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The InChIKey is LWQFCRYRMAATSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO4S/c1-25-18-16(3-2-15(20)17(18)21)27(23,24)22-4-5-26-19-9-12-6-13(10-19)8-14(7-12)11-19/h2-3,12-14,22H,4-11H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-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]-3,4-dichloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 4584451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).