N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

C30H42N2O2S — CID 71583714

IUPACN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H42N2O2S/c1-5-31(6-2)28-11-7-23(8-12-28)21-32(30-18-24-15-25(19-30)17-26(16-24)20-30)35(33,34)29-13-9-27(10-14-29)22(3)4/h7-14,22,24-26H,5-6,15-21H2,1-4H3
InChIKeyNYTCDAKIUGPNMI-UHFFFAOYSA-N
MW494.75 g/mol
LogP6.82
Rot. Bonds9

About N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 71583714) has the molecular formula C30H42N2O2S and a molecular weight of 494.75 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID71583714
Molecular FormulaC30H42N2O2S
Molecular Weight494.75 g/mol
Exact Mass494.30
IUPAC NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H42N2O2S/c1-5-31(6-2)28-11-7-23(8-12-28)21-32(30-18-24-15-25(19-30)17-26(16-24)20-30)35(33,34)29-13-9-27(10-14-29)22(3)4/h7-14,22,24-26H,5-6,15-21H2,1-4H3
InChIKeyNYTCDAKIUGPNMI-UHFFFAOYSA-N
XLogP6.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 56.82
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]-4-propan-2-ylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (CID 71583714) is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide is CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is NYTCDAKIUGPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2S/c1-5-31(6-2)28-11-7-23(8-12-28)21-32(30-18-24-15-25(19-30)17-26(16-24)20-30)35(33,34)29-13-9-27(10-14-29)22(3)4/h7-14,22,24-26H,5-6,15-21H2,1-4H3.
What are the key properties of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 494.75 g/mol, XLogP of 6.82, 9 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]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).