2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide

C26H38BrN3O4S — CID 3298278

IUPAC2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C26H38BrN3O4S/c1-3-30(4-2)35(32,33)21-5-6-23(29-7-9-34-10-8-29)22(12-21)28-24(31)17-25-13-19-11-20(14-25)16-26(27,15-19)18-25/h5-6,12,19-20H,3-4,7-11,13-18H2,1-2H3,(H,28,31)
InChIKeyUJYZTWUYBBXIOT-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.62
Rot. Bonds8

About 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide

2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide (PubChem CID 3298278) has the molecular formula C26H38BrN3O4S and a molecular weight of 568.58 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide
PubChem CID3298278
Molecular FormulaC26H38BrN3O4S
Molecular Weight568.58 g/mol
Exact Mass567.18
IUPAC Name2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C26H38BrN3O4S/c1-3-30(4-2)35(32,33)21-5-6-23(29-7-9-34-10-8-29)22(12-21)28-24(31)17-25-13-19-11-20(14-25)16-26(27,15-19)18-25/h5-6,12,19-20H,3-4,7-11,13-18H2,1-2H3,(H,28,31)
InChIKeyUJYZTWUYBBXIOT-UHFFFAOYSA-N
XLogP4.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide (CID 3298278) is 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide?
The InChIKey is UJYZTWUYBBXIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN3O4S/c1-3-30(4-2)35(32,33)21-5-6-23(29-7-9-34-10-8-29)22(12-21)28-24(31)17-25-13-19-11-20(14-25)16-26(27,15-19)18-25/h5-6,12,19-20H,3-4,7-11,13-18H2,1-2H3,(H,28,31).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide?
2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide has a molecular weight of 568.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide is sourced from PubChem (CID 3298278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).