N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide

C28H38N2O2S — CID 71583713

IUPACN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H38N2O2S/c1-4-29(5-2)26-11-9-22(10-12-26)20-30(33(31,32)27-8-6-7-21(3)13-27)28-17-23-14-24(18-28)16-25(15-23)19-28/h6-13,23-25H,4-5,14-20H2,1-3H3
InChIKeyWWJXKEKZWRGHMF-UHFFFAOYSA-N
MW466.69 g/mol
LogP6.00
Rot. Bonds8

About N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide

N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide (PubChem CID 71583713) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
PubChem CID71583713
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H38N2O2S/c1-4-29(5-2)26-11-9-22(10-12-26)20-30(33(31,32)27-8-6-7-21(3)13-27)28-17-23-14-24(18-28)16-25(15-23)19-28/h6-13,23-25H,4-5,14-20H2,1-3H3
InChIKeyWWJXKEKZWRGHMF-UHFFFAOYSA-N
XLogP6.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.00
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide (CID 71583713) is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide is CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is WWJXKEKZWRGHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-4-29(5-2)26-11-9-22(10-12-26)20-30(33(31,32)27-8-6-7-21(3)13-27)28-17-23-14-24(18-28)16-25(15-23)19-28/h6-13,23-25H,4-5,14-20H2,1-3H3.
What are the key properties of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide?
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 466.69 g/mol, XLogP of 6.00, 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]-3-methylbenzenesulfonamide is sourced from PubChem (CID 71583713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).