2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide

C25H28F2N2O3S — CID 2976519

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H28F2N2O3S/c1-33(31,32)29(15-23(30)28-24-21(26)3-2-4-22(24)27)20-7-5-19(6-8-20)25-12-16-9-17(13-25)11-18(10-16)14-25/h2-8,16-18H,9-15H2,1H3,(H,28,30)
InChIKeyGPEHNVLFPXCMIT-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.84
Rot. Bonds6

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide (PubChem CID 2976519) has the molecular formula C25H28F2N2O3S and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
PubChem CID2976519
Molecular FormulaC25H28F2N2O3S
Molecular Weight474.57 g/mol
Exact Mass474.18
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H28F2N2O3S/c1-33(31,32)29(15-23(30)28-24-21(26)3-2-4-22(24)27)20-7-5-19(6-8-20)25-12-16-9-17(13-25)11-18(10-16)14-25/h2-8,16-18H,9-15H2,1H3,(H,28,30)
InChIKeyGPEHNVLFPXCMIT-UHFFFAOYSA-N
XLogP4.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
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-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
N-(2,6-difluorophenyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 2208111
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
CID 133189369
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2976607
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627817
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3438302
2-(3-bromo-N-methylsulfonylanilino)-N-(2,6-difluorophenyl)acetamide
CID 2210419
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-(2,6-difluorophenyl)acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide (CID 2976519) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide?
The InChIKey is GPEHNVLFPXCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3S/c1-33(31,32)29(15-23(30)28-24-21(26)3-2-4-22(24)27)20-7-5-19(6-8-20)25-12-16-9-17(13-25)11-18(10-16)14-25/h2-8,16-18H,9-15H2,1H3,(H,28,30).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide has a molecular weight of 474.57 g/mol, XLogP of 4.84, 6 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-(2,6-difluorophenyl)acetamide is sourced from PubChem (CID 2976519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).