N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide

C20H29NO4S — CID 3942655

IUPACN-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H29NO4S/c1-14-7-18(3-4-19(14)24-2)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
InChIKeyRUIZKGHZKOUWJH-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 3942655) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID3942655
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C20H29NO4S/c1-14-7-18(3-4-19(14)24-2)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
InChIKeyRUIZKGHZKOUWJH-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide (CID 3942655) is N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is RUIZKGHZKOUWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-14-7-18(3-4-19(14)24-2)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]-4-methoxy-3-methylbenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-4-methoxy-3-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]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 3942655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).