N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide

C22H25F3N2O4S2 — CID 59096974

IUPACN-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide
SMILESCCC(C(=O)NO)c1ccccc1S(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O4S2/c1-2-18(21(28)26-29)19-5-3-4-6-20(19)33(30,31)27-13-11-17(12-14-27)32-16-9-7-15(8-10-16)22(23,24)25/h3-10,17-18,29H,2,11-14H2,1H3,(H,26,28)
InChIKeyICQDXXTVXFMJRW-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.65
Rot. Bonds7

About N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide

N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide (PubChem CID 59096974) has the molecular formula C22H25F3N2O4S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide
PubChem CID59096974
Molecular FormulaC22H25F3N2O4S2
Molecular Weight502.58 g/mol
Exact Mass502.12
IUPAC NameN-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide
SMILESCCC(C(=O)NO)c1ccccc1S(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O4S2/c1-2-18(21(28)26-29)19-5-3-4-6-20(19)33(30,31)27-13-11-17(12-14-27)32-16-9-7-15(8-10-16)22(23,24)25/h3-10,17-18,29H,2,11-14H2,1H3,(H,26,28)
InChIKeyICQDXXTVXFMJRW-UHFFFAOYSA-N
XLogP4.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
CID 18723073
N-(2,6-diethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26880378
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678902
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
N-(2-ethylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26208452
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide?
The IUPAC name of N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide (CID 59096974) is N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide.
What is the SMILES notation for N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide?
The canonical SMILES for N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide is CCC(C(=O)NO)c1ccccc1S(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide?
The InChIKey is ICQDXXTVXFMJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S2/c1-2-18(21(28)26-29)19-5-3-4-6-20(19)33(30,31)27-13-11-17(12-14-27)32-16-9-7-15(8-10-16)22(23,24)25/h3-10,17-18,29H,2,11-14H2,1H3,(H,26,28).
What are the key properties of N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide?
N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide has a molecular weight of 502.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide is sourced from PubChem (CID 59096974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).