N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide

C20H29NO4S — CID 585371

IUPACN-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NO4S/c1-14-3-4-18(24-2)19(7-14)26(22,23)21-5-6-25-20-11-15-8-16(12-20)10-17(9-15)13-20/h3-4,7,15-17,21H,5-6,8-13H2,1-2H3
InChIKeyBLQOEFPXJKJNQJ-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 585371) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID585371
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NO4S/c1-14-3-4-18(24-2)19(7-14)26(22,23)21-5-6-25-20-11-15-8-16(12-20)10-17(9-15)13-20/h3-4,7,15-17,21H,5-6,8-13H2,1-2H3
InChIKeyBLQOEFPXJKJNQJ-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.27
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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Related Compounds

5-isopropyl-2-methoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide
CID 4565916
N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
CID 3361071
Benzenesulfonamide, N-[2-(adamantan-1-yloxy)ethyl]-2,5-dimethoxy-
CID 4679609
5-ethyl-2-methoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 1811250
N-(2-(4-fluorophenoxy)ethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 30867039
2-methoxy-5-methyl-N-(2-(3-(trifluoromethyl)phenoxy)ethyl)benzenesulfonamide
CID 30867174
3-(4-ethoxyphenyl)-N-ethylbenzenesulfonamide
CID 162672207
N-[1-(adamantan-1-yl)propyl]-2-methoxy-5-methylbenzene-1-sulfonamide
CID 562655
N-[2-(1-Adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 585619
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide (CID 585371) is N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is BLQOEFPXJKJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-14-3-4-18(24-2)19(7-14)26(22,23)21-5-6-25-20-11-15-8-16(12-20)10-17(9-15)13-20/h3-4,7,15-17,21H,5-6,8-13H2,1-2H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 379.52 g/mol, XLogP of 3.27, 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-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 585371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).