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

C28H38N2O3S — CID 71583711

IUPACN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H38N2O3S/c1-4-29(5-2)25-8-6-21(7-9-25)20-30(34(31,32)27-12-10-26(33-3)11-13-27)28-17-22-14-23(18-28)16-24(15-22)19-28/h6-13,22-24H,4-5,14-20H2,1-3H3
InChIKeyZMBWVAUSVZVSNH-UHFFFAOYSA-N
MW482.69 g/mol
LogP5.70
Rot. Bonds9

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

N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 71583711) has the molecular formula C28H38N2O3S and a molecular weight of 482.69 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID71583711
Molecular FormulaC28H38N2O3S
Molecular Weight482.69 g/mol
Exact Mass482.26
IUPAC NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H38N2O3S/c1-4-29(5-2)25-8-6-21(7-9-25)20-30(34(31,32)27-12-10-26(33-3)11-13-27)28-17-22-14-23(18-28)16-24(15-22)19-28/h6-13,22-24H,4-5,14-20H2,1-3H3
InChIKeyZMBWVAUSVZVSNH-UHFFFAOYSA-N
XLogP5.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide (CID 71583711) is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide is CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is ZMBWVAUSVZVSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3S/c1-4-29(5-2)25-8-6-21(7-9-25)20-30(34(31,32)27-12-10-26(33-3)11-13-27)28-17-22-14-23(18-28)16-24(15-22)19-28/h6-13,22-24H,4-5,14-20H2,1-3H3.
What are the key properties of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 482.69 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71583711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).