[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate

C20H20Cl2FNO4S — CID 2767868

IUPAC[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20Cl2FNO4S/c1-14-2-5-16(6-3-14)29(26,27)28-13-20(23)8-10-24(11-9-20)19(25)15-4-7-17(21)18(22)12-15/h2-7,12H,8-11,13H2,1H3
InChIKeyOWAYHJYCTGJTAM-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.65
Rot. Bonds5

About [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate

[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 2767868) has the molecular formula C20H20Cl2FNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID2767868
Molecular FormulaC20H20Cl2FNO4S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC Name[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20Cl2FNO4S/c1-14-2-5-16(6-3-14)29(26,27)28-13-20(23)8-10-24(11-9-20)19(25)15-4-7-17(21)18(22)12-15/h2-7,12H,8-11,13H2,1H3
InChIKeyOWAYHJYCTGJTAM-UHFFFAOYSA-N
XLogP4.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 2767868) is [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OWAYHJYCTGJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO4S/c1-14-2-5-16(6-3-14)29(26,27)28-13-20(23)8-10-24(11-9-20)19(25)15-4-7-17(21)18(22)12-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate?
[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 460.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2767868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).