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

C25H38N2O3S2 — CID 2976607

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
SMILESCC(C)(C)SCCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C25H38N2O3S2/c1-24(2,3)31-10-9-26-23(28)17-27(32(4,29)30)22-7-5-21(6-8-22)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20H,9-17H2,1-4H3,(H,26,28)
InChIKeyMHGOGZWEAISOCU-UHFFFAOYSA-N
MW478.72 g/mol
LogP4.57
Rot. Bonds8

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

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide (PubChem CID 2976607) has the molecular formula C25H38N2O3S2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
PubChem CID2976607
Molecular FormulaC25H38N2O3S2
Molecular Weight478.72 g/mol
Exact Mass478.23
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
SMILESCC(C)(C)SCCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C25H38N2O3S2/c1-24(2,3)31-10-9-26-23(28)17-27(32(4,29)30)22-7-5-21(6-8-22)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20H,9-17H2,1-4H3,(H,26,28)
InChIKeyMHGOGZWEAISOCU-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.72
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 4221931
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
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
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
CID 2976519
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217888
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682345
2-(2-bromo-N-methylsulfonylanilino)-N-(2-tert-butylsulfanylethyl)acetamide
CID 2286940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide (CID 2976607) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide is CC(C)(C)SCCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
The InChIKey is MHGOGZWEAISOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3S2/c1-24(2,3)31-10-9-26-23(28)17-27(32(4,29)30)22-7-5-21(6-8-22)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20H,9-17H2,1-4H3,(H,26,28).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide has a molecular weight of 478.72 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide is sourced from PubChem (CID 2976607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).