2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide

C28H36N2O3S — CID 133189369

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C28H36N2O3S/c1-20(24-6-4-3-5-7-24)18-29-27(31)19-30(34(2,32)33)26-10-8-25(9-11-26)28-15-21-12-22(16-28)14-23(13-21)17-28/h3-11,20-23H,12-19H2,1-2H3,(H,29,31)
InChIKeyZRRFGHHNQBXHMN-UHFFFAOYSA-N
MW480.67 g/mol
LogP4.84
Rot. Bonds8

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide (PubChem CID 133189369) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
PubChem CID133189369
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C28H36N2O3S/c1-20(24-6-4-3-5-7-24)18-29-27(31)19-30(34(2,32)33)26-10-8-25(9-11-26)28-15-21-12-22(16-28)14-23(13-21)17-28/h3-11,20-23H,12-19H2,1-2H3,(H,29,31)
InChIKeyZRRFGHHNQBXHMN-UHFFFAOYSA-N
XLogP4.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2976607
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
CID 2976519
2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]acetamide
CID 32755968
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-phenylpropyl)acetamide
CID 133229153
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27136302
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217888
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133185213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide (CID 133189369) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide is CC(CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide?
The InChIKey is ZRRFGHHNQBXHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-20(24-6-4-3-5-7-24)18-29-27(31)19-30(34(2,32)33)26-10-8-25(9-11-26)28-15-21-12-22(16-28)14-23(13-21)17-28/h3-11,20-23H,12-19H2,1-2H3,(H,29,31).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide has a molecular weight of 480.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide is sourced from PubChem (CID 133189369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).