6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide

C21H22F4N2O7S — CID 59096985

IUPAC6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)c(C(=O)NO)c1OC
InChIInChI=1S/C21H22F4N2O7S/c1-32-16-5-6-17(18(19(16)33-2)20(28)26-29)35(30,31)27-9-7-12(8-10-27)13-3-4-15(14(22)11-13)34-21(23,24)25/h3-6,11-12,29H,7-10H2,1-2H3,(H,26,28)
InChIKeyXDBQGKMNHUWFAI-UHFFFAOYSA-N
MW522.47 g/mol
LogP3.43
Rot. Bonds7

About 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide

6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide (PubChem CID 59096985) has the molecular formula C21H22F4N2O7S and a molecular weight of 522.47 g/mol. Its IUPAC name is 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide.

Molecular Properties

Compound Name6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide
PubChem CID59096985
Molecular FormulaC21H22F4N2O7S
Molecular Weight522.47 g/mol
Exact Mass522.11
IUPAC Name6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)c(C(=O)NO)c1OC
InChIInChI=1S/C21H22F4N2O7S/c1-32-16-5-6-17(18(19(16)33-2)20(28)26-29)35(30,31)27-9-7-12(8-10-27)13-3-4-15(14(22)11-13)34-21(23,24)25/h3-6,11-12,29H,7-10H2,1-2H3,(H,26,28)
InChIKeyXDBQGKMNHUWFAI-UHFFFAOYSA-N
XLogP3.43
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-hydroxy-2,3-dimethoxy-6-piperazin-1-ylsulfonylbenzamide
CID 20626166
N-hydroxy-2,3-dimethoxy-6-(4-methylpiperidin-1-yl)sulfonylbenzamide;4-methylpyridine
CID 142206649
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide
CID 70090778
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-N-hydroxy-6-methoxybenzamide
CID 20613325
2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613388
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159980885
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 27298305
4-(4-fluorophenyl)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 171678466
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
N-hydroxy-2,3-dimethoxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[3-[(4-methoxybenzoyl)amino]pyrrolidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[(4-phenoxyphenyl)sulfamoyl]benzamide;N-hydroxy-2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylbenzamide
CID 157230865
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031393

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide?
The IUPAC name of 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide (CID 59096985) is 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide.
What is the SMILES notation for 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide?
The canonical SMILES for 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide is COc1ccc(S(=O)(=O)N2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)c(C(=O)NO)c1OC.
What is the InChIKey of 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide?
The InChIKey is XDBQGKMNHUWFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O7S/c1-32-16-5-6-17(18(19(16)33-2)20(28)26-29)35(30,31)27-9-7-12(8-10-27)13-3-4-15(14(22)11-13)34-21(23,24)25/h3-6,11-12,29H,7-10H2,1-2H3,(H,26,28).
What are the key properties of 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide?
6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide has a molecular weight of 522.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide is sourced from PubChem (CID 59096985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).