[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C23H29BrN2O6S — CID 5146117

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H29BrN2O6S/c24-23-12-16-8-17(13-23)11-22(10-16,15-23)21(28)32-14-20(27)25-18-2-1-3-19(9-18)33(29,30)26-4-6-31-7-5-26/h1-3,9,16-17H,4-8,10-15H2,(H,25,27)
InChIKeyFEMXJJBZLPNQOP-UHFFFAOYSA-N
MW541.46 g/mol
LogP2.92
Rot. Bonds6

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 5146117) has the molecular formula C23H29BrN2O6S and a molecular weight of 541.46 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID5146117
Molecular FormulaC23H29BrN2O6S
Molecular Weight541.46 g/mol
Exact Mass540.09
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H29BrN2O6S/c24-23-12-16-8-17(13-23)11-22(10-16,15-23)21(28)32-14-20(27)25-18-2-1-3-19(9-18)33(29,30)26-4-6-31-7-5-26/h1-3,9,16-17H,4-8,10-15H2,(H,25,27)
InChIKeyFEMXJJBZLPNQOP-UHFFFAOYSA-N
XLogP2.92
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592719
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98399653
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4694012
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 98630281
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 4854297
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5244664

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 5146117) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is FEMXJJBZLPNQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O6S/c24-23-12-16-8-17(13-23)11-22(10-16,15-23)21(28)32-14-20(27)25-18-2-1-3-19(9-18)33(29,30)26-4-6-31-7-5-26/h1-3,9,16-17H,4-8,10-15H2,(H,25,27).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 541.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 5146117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).