N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide

C19H26N2O5S — CID 55689590

IUPACN-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O5S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-27(24,25)18-4-3-16(21(22)23)8-17(18)26-2/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3
InChIKeyCRSQVWVKCCADKV-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.49
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide

N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 55689590) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID55689590
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O5S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-27(24,25)18-4-3-16(21(22)23)8-17(18)26-2/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3
InChIKeyCRSQVWVKCCADKV-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide 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-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 19681579
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108509013
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
N-(4-hydroxy-3-methylbutan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754770
N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43597874
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
CID 22201429

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide (CID 55689590) is N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is CRSQVWVKCCADKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-12(19-9-13-5-14(10-19)7-15(6-13)11-19)20-27(24,25)18-4-3-16(21(22)23)8-17(18)26-2/h3-4,8,12-15,20H,5-7,9-11H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide?
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 394.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 55689590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).