2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide

C22H30N2O3S — CID 3546323

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O3S/c1-3-8-23-21(25)15-24(28(2,26)27)20-6-4-19(5-7-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-7,16-18H,1,8-15H2,2H3,(H,23,25)
InChIKeyQWKINHMREGAZIF-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.22
Rot. Bonds7

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide (PubChem CID 3546323) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
PubChem CID3546323
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O3S/c1-3-8-23-21(25)15-24(28(2,26)27)20-6-4-19(5-7-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-7,16-18H,1,8-15H2,2H3,(H,23,25)
InChIKeyQWKINHMREGAZIF-UHFFFAOYSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2976607
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 113156103
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
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 4221931
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)-N-prop-2-enylacetamide
CID 113156254
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217888

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide (CID 3546323) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide is C=CCNC(=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-prop-2-enylacetamide?
The InChIKey is QWKINHMREGAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-3-8-23-21(25)15-24(28(2,26)27)20-6-4-19(5-7-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-7,16-18H,1,8-15H2,2H3,(H,23,25).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide has a molecular weight of 402.56 g/mol, XLogP of 3.22, 7 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-prop-2-enylacetamide is sourced from PubChem (CID 3546323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).