(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone

C19H18Cl3NO2S — CID 1489029

IUPAC(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H18Cl3NO2S/c20-14-3-1-13(2-4-14)18(24)23-9-7-19(25,8-10-23)12-26-17-6-5-15(21)11-16(17)22/h1-6,11,25H,7-10,12H2
InChIKeyHJKNTECFBOMCNX-UHFFFAOYSA-N
MW430.78 g/mol
LogP5.41
Rot. Bonds4

About (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone (PubChem CID 1489029) has the molecular formula C19H18Cl3NO2S and a molecular weight of 430.78 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone
PubChem CID1489029
Molecular FormulaC19H18Cl3NO2S
Molecular Weight430.78 g/mol
Exact Mass429.01
IUPAC Name(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H18Cl3NO2S/c20-14-3-1-13(2-4-14)18(24)23-9-7-19(25,8-10-23)12-26-17-6-5-15(21)11-16(17)22/h1-6,11,25H,7-10,12H2
InChIKeyHJKNTECFBOMCNX-UHFFFAOYSA-N
XLogP5.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone (CID 1489029) is (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is HJKNTECFBOMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO2S/c20-14-3-1-13(2-4-14)18(24)23-9-7-19(25,8-10-23)12-26-17-6-5-15(21)11-16(17)22/h1-6,11,25H,7-10,12H2.
What are the key properties of (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 430.78 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2,4-dichlorophenyl)sulfanylmethyl]-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 1489029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).