N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide

C27H36N2O2S — CID 71583608

IUPACN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H36N2O2S/c1-3-28(4-2)25-12-10-21(11-13-25)20-29(32(30,31)26-8-6-5-7-9-26)27-17-22-14-23(18-27)16-24(15-22)19-27/h5-13,22-24H,3-4,14-20H2,1-2H3
InChIKeyFBEIDYFIKKHICI-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.69
Rot. Bonds8

About N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide

N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide (PubChem CID 71583608) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
PubChem CID71583608
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H36N2O2S/c1-3-28(4-2)25-12-10-21(11-13-25)20-29(32(30,31)26-8-6-5-7-9-26)27-17-22-14-23(18-27)16-24(15-22)19-27/h5-13,22-24H,3-4,14-20H2,1-2H3
InChIKeyFBEIDYFIKKHICI-UHFFFAOYSA-N
XLogP5.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide 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

Arylsulfonylpiperazine, 35
CID 44237030
N-[3-(4-phenyl-1,2,3,6-tetrahydropyridyl)propyl]-N-phenylbenzenesulphonamide
CID 15710745
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 71583609
N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71583610
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71583712
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
CID 71583713
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 71583714
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
CID 71583945
N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
CID 71584277
N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 71584278
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 71584410
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 71584411

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide (CID 71583608) is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide is CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
The InChIKey is FBEIDYFIKKHICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-3-28(4-2)25-12-10-21(11-13-25)20-29(32(30,31)26-8-6-5-7-9-26)27-17-22-14-23(18-27)16-24(15-22)19-27/h5-13,22-24H,3-4,14-20H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide?
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide has a molecular weight of 452.66 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 71583608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).