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

C19H17Cl2F2NO4S — CID 2767869

IUPAC[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(COS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17Cl2F2NO4S/c20-16-6-1-13(11-17(16)21)18(25)24-9-7-19(23,8-10-24)12-28-29(26,27)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2
InChIKeyGHILIWJEKQWZIK-UHFFFAOYSA-N
MW464.32 g/mol
LogP4.48
Rot. Bonds5

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

[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate (PubChem CID 2767869) has the molecular formula C19H17Cl2F2NO4S and a molecular weight of 464.32 g/mol. Its IUPAC name is [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate
PubChem CID2767869
Molecular FormulaC19H17Cl2F2NO4S
Molecular Weight464.32 g/mol
Exact Mass463.02
IUPAC Name[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(COS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17Cl2F2NO4S/c20-16-6-1-13(11-17(16)21)18(25)24-9-7-19(23,8-10-24)12-28-29(26,27)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2
InChIKeyGHILIWJEKQWZIK-UHFFFAOYSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.48
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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Related Compounds

(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108549642
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
CID 158929508
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
1-(3,4-dichlorobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 24717415
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate?
The IUPAC name of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate (CID 2767869) is [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate.
What is the SMILES notation for [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate?
The canonical SMILES for [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(COS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate?
The InChIKey is GHILIWJEKQWZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F2NO4S/c20-16-6-1-13(11-17(16)21)18(25)24-9-7-19(23,8-10-24)12-28-29(26,27)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of [1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate?
[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate has a molecular weight of 464.32 g/mol, XLogP of 4.48, 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-fluorobenzenesulfonate is sourced from PubChem (CID 2767869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).