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

C22H28F3NO3S — CID 148720858

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H28F3NO3S/c1-21(2,26-30(28,29)18-5-3-17(4-6-18)22(23,24)25)20(27)12-19-15-8-13-7-14(10-15)11-16(19)9-13/h3-6,13-16,19,26H,7-12H2,1-2H3
InChIKeyNZBAJLXZGJYKKG-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.79
Rot. Bonds6

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

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 148720858) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID148720858
Molecular FormulaC22H28F3NO3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H28F3NO3S/c1-21(2,26-30(28,29)18-5-3-17(4-6-18)22(23,24)25)20(27)12-19-15-8-13-7-14(10-15)11-16(19)9-13/h3-6,13-16,19,26H,7-12H2,1-2H3
InChIKeyNZBAJLXZGJYKKG-UHFFFAOYSA-N
XLogP4.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.79
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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 148720858) is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NZBAJLXZGJYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3S/c1-21(2,26-30(28,29)18-5-3-17(4-6-18)22(23,24)25)20(27)12-19-15-8-13-7-14(10-15)11-16(19)9-13/h3-6,13-16,19,26H,7-12H2,1-2H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 4.79, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 148720858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).