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

C20H29NO5S — CID 4679609

IUPACN-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29NO5S/c1-24-17-3-4-18(25-2)19(10-17)27(22,23)21-5-6-26-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,5-9,11-13H2,1-2H3
InChIKeyVQABICNVJDWDHU-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.97
Rot. Bonds8

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

N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 4679609) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID4679609
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29NO5S/c1-24-17-3-4-18(25-2)19(10-17)27(22,23)21-5-6-26-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,5-9,11-13H2,1-2H3
InChIKeyVQABICNVJDWDHU-UHFFFAOYSA-N
XLogP2.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.97
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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Related Compounds

N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
CID 3361071
N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
CID 4233351
N-(1-Adamantan-1-yl-propyl)-2,5-dimethoxy-benzenesulfonamide
CID 585047
N-[2-(1-Adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 585371
N-[2-(adamantan-1-yl)ethyl]-2,5-dimethoxybenzene-1-sulfonamide
CID 585497
N-[2-(1-Adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 585619
N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide
CID 3659323
N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 3923940
N-[2-(adamantan-1-yloxy)ethyl]-5-bromo-2-methoxybenzene-1-sulfonamide
CID 4304329
(2-Adamantanyloxyethyl)[(4-methoxyphenyl)sulfonyl]amine
CID 4309324
N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide
CID 4558022
Benzenesulfonamide, N-[2-(adamantan-1-yloxy)ethyl]-4-methoxy-3-methyl-
CID 3942655

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide (CID 4679609) is N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is VQABICNVJDWDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-24-17-3-4-18(25-2)19(10-17)27(22,23)21-5-6-26-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,5-9,11-13H2,1-2H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 395.52 g/mol, XLogP of 2.97, 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]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 4679609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).