N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide

C22H27F4NO3S — CID 153102936

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27F4NO3S/c1-21(2,20(28)11-17-14-6-12-5-13(8-14)9-15(17)7-12)27-31(29,30)19-4-3-16(23)10-18(19)22(24,25)26/h3-4,10,12-15,17,27H,5-9,11H2,1-2H3
InChIKeyVRKVGLMNKNYSBP-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.93
Rot. Bonds6

About N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 153102936) has the molecular formula C22H27F4NO3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID153102936
Molecular FormulaC22H27F4NO3S
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27F4NO3S/c1-21(2,20(28)11-17-14-6-12-5-13(8-14)9-15(17)7-12)27-31(29,30)19-4-3-16(23)10-18(19)22(24,25)26/h3-4,10,12-15,17,27H,5-9,11H2,1-2H3
InChIKeyVRKVGLMNKNYSBP-UHFFFAOYSA-N
XLogP4.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide (CID 153102936) is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VRKVGLMNKNYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4NO3S/c1-21(2,20(28)11-17-14-6-12-5-13(8-14)9-15(17)7-12)27-31(29,30)19-4-3-16(23)10-18(19)22(24,25)26/h3-4,10,12-15,17,27H,5-9,11H2,1-2H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 4.93, 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]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 153102936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).