N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide

C22H29N3O3S — CID 42937091

IUPACN-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide
SMILESCC(NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O3S/c1-15(22-10-17-6-18(11-22)8-19(7-17)12-22)24-21(26)14-25(29(2,27)28)20-5-3-4-16(9-20)13-23/h3-5,9,15,17-19H,6-8,10-12,14H2,1-2H3,(H,24,26)
InChIKeyYVPQPDMFAQJSKP-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.05
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide

N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide (PubChem CID 42937091) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide
PubChem CID42937091
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide
SMILESCC(NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O3S/c1-15(22-10-17-6-18(11-22)8-19(7-17)12-22)24-21(26)14-25(29(2,27)28)20-5-3-4-16(9-20)13-23/h3-5,9,15,17-19H,6-8,10-12,14H2,1-2H3,(H,24,26)
InChIKeyYVPQPDMFAQJSKP-UHFFFAOYSA-N
XLogP3.05
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-(N-(3-cyanophenyl)sulfonylanilino)acetamide
CID 45351359
2-(3-cyano-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 25486951
N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide
CID 17485358
N-(3-cyanophenyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 113153763
2-(3-cyano-N-methylsulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 51333753
2-(3-cyano-N-methylsulfonylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 134044336
N-(3-cyanophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 113155193
N-[2-(3-cyano-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113072223
2-(4-chloro-N-methylsulfonylanilino)-N-(3-cyanophenyl)acetamide
CID 113154863
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
2-(3-cyano-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113157278

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide (CID 42937091) is N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide is CC(NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide?
The InChIKey is YVPQPDMFAQJSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15(22-10-17-6-18(11-22)8-19(7-17)12-22)24-21(26)14-25(29(2,27)28)20-5-3-4-16(9-20)13-23/h3-5,9,15,17-19H,6-8,10-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide?
N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 42937091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).