2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide

C27H41N3O4S — CID 90668285

IUPAC2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C27H41N3O4S/c1-35(32,33)30-10-8-29(9-11-30)7-2-3-12-34-25-6-4-5-24(16-25)28-26(31)20-27-17-21-13-22(18-27)15-23(14-21)19-27/h4-6,16,21-23H,2-3,7-15,17-20H2,1H3,(H,28,31)
InChIKeyITHPASXKPAWQHC-UHFFFAOYSA-N
MW503.71 g/mol
LogP3.97
Rot. Bonds10

About 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide

2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide (PubChem CID 90668285) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide
PubChem CID90668285
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C27H41N3O4S/c1-35(32,33)30-10-8-29(9-11-30)7-2-3-12-34-25-6-4-5-24(16-25)28-26(31)20-27-17-21-13-22(18-27)15-23(14-21)19-27/h4-6,16,21-23H,2-3,7-15,17-20H2,1H3,(H,28,31)
InChIKeyITHPASXKPAWQHC-UHFFFAOYSA-N
XLogP3.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide (CID 90668285) is 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide is CS(=O)(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide?
The InChIKey is ITHPASXKPAWQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-35(32,33)30-10-8-29(9-11-30)7-2-3-12-34-25-6-4-5-24(16-25)28-26(31)20-27-17-21-13-22(18-27)15-23(14-21)19-27/h4-6,16,21-23H,2-3,7-15,17-20H2,1H3,(H,28,31).
What are the key properties of 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide?
2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide has a molecular weight of 503.71 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[3-[4-(4-methylsulfonylpiperazin-1-yl)butoxy]phenyl]acetamide is sourced from PubChem (CID 90668285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).