[1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate

C19H20ClF2NO4S — CID 118904033

IUPAC[1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(c3cc(F)c(Cl)cc3F)CC2O)cc1
InChIInChI=1S/C19H20ClF2NO4S/c1-12-2-4-14(5-3-12)28(25,26)27-11-13-6-7-23(10-19(13)24)18-9-16(21)15(20)8-17(18)22/h2-5,8-9,13,19,24H,6-7,10-11H2,1H3
InChIKeyODUOUYAREZETHW-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.52
Rot. Bonds5

About [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate

[1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 118904033) has the molecular formula C19H20ClF2NO4S and a molecular weight of 431.89 g/mol. Its IUPAC name is [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID118904033
Molecular FormulaC19H20ClF2NO4S
Molecular Weight431.89 g/mol
Exact Mass431.08
IUPAC Name[1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(c3cc(F)c(Cl)cc3F)CC2O)cc1
InChIInChI=1S/C19H20ClF2NO4S/c1-12-2-4-14(5-3-12)28(25,26)27-11-13-6-7-23(10-19(13)24)18-9-16(21)15(20)8-17(18)22/h2-5,8-9,13,19,24H,6-7,10-11H2,1H3
InChIKeyODUOUYAREZETHW-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 118904033) is [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN(c3cc(F)c(Cl)cc3F)CC2O)cc1.
What is the InChIKey of [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ODUOUYAREZETHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO4S/c1-12-2-4-14(5-3-12)28(25,26)27-11-13-6-7-23(10-19(13)24)18-9-16(21)15(20)8-17(18)22/h2-5,8-9,13,19,24H,6-7,10-11H2,1H3.
What are the key properties of [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate?
[1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 431.89 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2,5-difluorophenyl)-3-hydroxypiperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118904033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).