2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

C30H36N4O3S — CID 92682345

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
SMILESCc1nccn1-c1ccc(CNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H36N4O3S/c1-21-31-11-12-33(21)27-7-3-22(4-8-27)19-32-29(35)20-34(38(2,36)37)28-9-5-26(6-10-28)30-16-23-13-24(17-30)15-25(14-23)18-30/h3-12,23-25H,13-20H2,1-2H3,(H,32,35)
InChIKeyXLPKAEINAKZYGX-UHFFFAOYSA-N
MW532.71 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (PubChem CID 92682345) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
PubChem CID92682345
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
SMILESCc1nccn1-c1ccc(CNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H36N4O3S/c1-21-31-11-12-33(21)27-7-3-22(4-8-27)19-32-29(35)20-34(38(2,36)37)28-9-5-26(6-10-28)30-16-23-13-24(17-30)15-25(14-23)18-30/h3-12,23-25H,13-20H2,1-2H3,(H,32,35)
InChIKeyXLPKAEINAKZYGX-UHFFFAOYSA-N
XLogP4.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 46772194
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2976607
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682409
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43915986
4-[benzyl(methylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43908963
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
CID 133189369
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27136302

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (CID 92682345) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is XLPKAEINAKZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-21-31-11-12-33(21)27-7-3-22(4-8-27)19-32-29(35)20-34(38(2,36)37)28-9-5-26(6-10-28)30-16-23-13-24(17-30)15-25(14-23)18-30/h3-12,23-25H,13-20H2,1-2H3,(H,32,35).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 532.71 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 92682345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).