2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide

C23H32N2O5S — CID 98320891

IUPAC2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C23H32N2O5S/c26-20-5-4-18(31(29,30)25-6-2-1-3-7-25)9-19(20)24-21(27)14-22-10-16-8-17(11-22)13-23(28,12-16)15-22/h4-5,9,16-17,26,28H,1-3,6-8,10-15H2,(H,24,27)/t16-,17-,22?,23?/m1/s1
InChIKeyAEJMPWVRLIUPEA-TWVWUCKLSA-N
MW448.59 g/mol
LogP3.23
Rot. Bonds5

About 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 98320891) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID98320891
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C23H32N2O5S/c26-20-5-4-18(31(29,30)25-6-2-1-3-7-25)9-19(20)24-21(27)14-22-10-16-8-17(11-22)13-23(28,12-16)15-22/h4-5,9,16-17,26,28H,1-3,6-8,10-15H2,(H,24,27)/t16-,17-,22?,23?/m1/s1
InChIKeyAEJMPWVRLIUPEA-TWVWUCKLSA-N
XLogP3.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)acetamide
CID 98394308
2-(1-adamantyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4810691
2-(3-hydroxy-1-adamantyl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 24540776
N-[3-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55649543
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 98630281
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-propylsulfanylacetamide
CID 55823578
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
2,2-dichloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methylcyclopropane-1-carboxamide
CID 43035130
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 98320891) is 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O.
What is the InChIKey of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is AEJMPWVRLIUPEA-TWVWUCKLSA-N. The full InChI is InChI=1S/C23H32N2O5S/c26-20-5-4-18(31(29,30)25-6-2-1-3-7-25)9-19(20)24-21(27)14-22-10-16-8-17(11-22)13-23(28,12-16)15-22/h4-5,9,16-17,26,28H,1-3,6-8,10-15H2,(H,24,27)/t16-,17-,22?,23?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 98320891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).