N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide

C20H28ClNO5S — CID 4233351

IUPACN-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl
InChIInChI=1S/C20H28ClNO5S/c1-25-17-9-19(18(26-2)8-16(17)21)28(23,24)22-3-4-27-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3
InChIKeyYVTBJNBOCXGZOM-UHFFFAOYSA-N
MW429.97 g/mol
LogP3.62
Rot. Bonds8

About N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide (PubChem CID 4233351) has the molecular formula C20H28ClNO5S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
PubChem CID4233351
Molecular FormulaC20H28ClNO5S
Molecular Weight429.97 g/mol
Exact Mass429.14
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl
InChIInChI=1S/C20H28ClNO5S/c1-25-17-9-19(18(26-2)8-16(17)21)28(23,24)22-3-4-27-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3
InChIKeyYVTBJNBOCXGZOM-UHFFFAOYSA-N
XLogP3.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 53.62
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]-4-chloro-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide (CID 4233351) is N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
The InChIKey is YVTBJNBOCXGZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO5S/c1-25-17-9-19(18(26-2)8-16(17)21)28(23,24)22-3-4-27-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide has a molecular weight of 429.97 g/mol, XLogP of 3.62, 8 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]-4-chloro-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 4233351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).