[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate

C20H20F3NO5S — CID 23499287

IUPAC[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3ccccc3OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3NO5S/c1-24-11-9-14(10-12-24)19(25)15-5-4-6-16(13-15)29-30(26,27)18-8-3-2-7-17(18)28-20(21,22)23/h2-8,13-14H,9-12H2,1H3
InChIKeyPABGNHQQFKDPCL-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.88
Rot. Bonds6

About [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate

[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 23499287) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
PubChem CID23499287
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
SMILESCN1CCC(C(=O)c2cccc(OS(=O)(=O)c3ccccc3OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3NO5S/c1-24-11-9-14(10-12-24)19(25)15-5-4-6-16(13-15)29-30(26,27)18-8-3-2-7-17(18)28-20(21,22)23/h2-8,13-14H,9-12H2,1H3
InChIKeyPABGNHQQFKDPCL-UHFFFAOYSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate (CID 23499287) is [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate is CN1CCC(C(=O)c2cccc(OS(=O)(=O)c3ccccc3OC(F)(F)F)c2)CC1.
What is the InChIKey of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is PABGNHQQFKDPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-24-11-9-14(10-12-24)19(25)15-5-4-6-16(13-15)29-30(26,27)18-8-3-2-7-17(18)28-20(21,22)23/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate?
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 443.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 23499287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).