2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C23H31BrN2O5S — CID 98630281

IUPAC2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C23H31BrN2O5S/c1-30-20-3-2-18(32(28,29)26-4-6-31-7-5-26)9-19(20)25-21(27)14-22-10-16-8-17(11-22)13-23(24,12-16)15-22/h2-3,9,16-17H,4-8,10-15H2,1H3,(H,25,27)/t16-,17-,22?,23?/m0/s1
InChIKeyDBGUPMGXTDNWCZ-PQJGELLGSA-N
MW527.48 g/mol
LogP3.78
Rot. Bonds6

About 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 98630281) has the molecular formula C23H31BrN2O5S and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID98630281
Molecular FormulaC23H31BrN2O5S
Molecular Weight527.48 g/mol
Exact Mass526.11
IUPAC Name2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C23H31BrN2O5S/c1-30-20-3-2-18(32(28,29)26-4-6-31-7-5-26)9-19(20)25-21(27)14-22-10-16-8-17(11-22)13-23(24,12-16)15-22/h2-3,9,16-17H,4-8,10-15H2,1H3,(H,25,27)/t16-,17-,22?,23?/m0/s1
InChIKeyDBGUPMGXTDNWCZ-PQJGELLGSA-N
XLogP3.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide
CID 98394308
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 5142851
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylsulfanylacetamide
CID 8746733
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
2-(azepan-1-yl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 4965549
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 7733250
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 98341333
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
CID 8746778
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 98630281) is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is DBGUPMGXTDNWCZ-PQJGELLGSA-N. The full InChI is InChI=1S/C23H31BrN2O5S/c1-30-20-3-2-18(32(28,29)26-4-6-31-7-5-26)9-19(20)25-21(27)14-22-10-16-8-17(11-22)13-23(24,12-16)15-22/h2-3,9,16-17H,4-8,10-15H2,1H3,(H,25,27)/t16-,17-,22?,23?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 527.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 98630281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).