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

C19H26ClNO4S — CID 3659323

IUPACN-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C19H26ClNO4S/c1-24-18-9-16(2-3-17(18)20)26(22,23)21-4-5-25-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3
InChIKeyBJERESHSWANAOM-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.61
Rot. Bonds7

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

N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide (PubChem CID 3659323) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide
PubChem CID3659323
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C19H26ClNO4S/c1-24-18-9-16(2-3-17(18)20)26(22,23)21-4-5-25-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3
InChIKeyBJERESHSWANAOM-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
CID 4233351
Benzenesulfonamide, N-[2-(adamantan-1-yloxy)ethyl]-2,5-dimethoxy-
CID 4679609
N-(1-Adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide
CID 585370
N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
CID 3302395
N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 3923940
N-[1-(adamantan-1-yl)propyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 3942844
(2-Adamantanyloxyethyl)[(4-methoxyphenyl)sulfonyl]amine
CID 4309324
N-[2-(1-adamantyloxy)ethyl]-4-ethoxybenzenesulfonamide
CID 4558022
N-[2-(adamantan-1-yl)ethyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 585511
N-[2-(1-adamantyloxy)ethyl]-2,5-dichloro-4-methoxybenzenesulfonamide
CID 4037217
N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
CID 4584451
N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide
CID 7290341

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide (CID 3659323) is N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)ccc1Cl.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
The InChIKey is BJERESHSWANAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4S/c1-24-18-9-16(2-3-17(18)20)26(22,23)21-4-5-25-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide has a molecular weight of 399.94 g/mol, XLogP of 3.61, 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-chloro-3-methoxybenzenesulfonamide is sourced from PubChem (CID 3659323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).