N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide

C19H22N2O3S — CID 134195279

IUPACN-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide
SMILESCC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C#N)cc1)(C3)C2
InChIInChI=1S/C19H22N2O3S/c1-12(22)18-15-6-14-7-16(18)10-19(8-14,9-15)21-25(23,24)17-4-2-13(11-20)3-5-17/h2-5,14-16,18,21H,6-10H2,1H3
InChIKeyXZADGQDVPBRXFB-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.62
Rot. Bonds4

About N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide

N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide (PubChem CID 134195279) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide
PubChem CID134195279
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide
SMILESCC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C#N)cc1)(C3)C2
InChIInChI=1S/C19H22N2O3S/c1-12(22)18-15-6-14-7-16(18)10-19(8-14,9-15)21-25(23,24)17-4-2-13(11-20)3-5-17/h2-5,14-16,18,21H,6-10H2,1H3
InChIKeyXZADGQDVPBRXFB-UHFFFAOYSA-N
XLogP2.62
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
CID 140839082
4-acetyl-N-(1-adamantyl)benzenesulfonamide
CID 7937979
4-(1-adamantylsulfamoyl)benzoate
CID 7119512
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
CID 19681548
N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide
CID 174086105
N-(1-adamantyl)-5-cyanothiophene-2-sulfonamide
CID 106266905
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 115902827
4-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527220
4-cyano-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672192
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide?
The IUPAC name of N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide (CID 134195279) is N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide?
The canonical SMILES for N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide is CC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C#N)cc1)(C3)C2.
What is the InChIKey of N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide?
The InChIKey is XZADGQDVPBRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-12(22)18-15-6-14-7-16(18)10-19(8-14,9-15)21-25(23,24)17-4-2-13(11-20)3-5-17/h2-5,14-16,18,21H,6-10H2,1H3.
What are the key properties of N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide?
N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide is sourced from PubChem (CID 134195279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).