N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C21H28FNO3S — CID 147671304

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1F)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28FNO3S/c1-21(2,23-27(25,26)19-6-4-3-5-18(19)22)20(24)12-17-15-8-13-7-14(10-15)11-16(17)9-13/h3-6,13-17,23H,7-12H2,1-2H3
InChIKeyGNHGXFCFQICJOE-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.91
Rot. Bonds6

About N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 147671304) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID147671304
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1F)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28FNO3S/c1-21(2,23-27(25,26)19-6-4-3-5-18(19)22)20(24)12-17-15-8-13-7-14(10-15)11-16(17)9-13/h3-6,13-17,23H,7-12H2,1-2H3
InChIKeyGNHGXFCFQICJOE-UHFFFAOYSA-N
XLogP3.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 147671304) is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide is CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is GNHGXFCFQICJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-21(2,23-27(25,26)19-6-4-3-5-18(19)22)20(24)12-17-15-8-13-7-14(10-15)11-16(17)9-13/h3-6,13-17,23H,7-12H2,1-2H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 393.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 147671304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).