5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline

C20H24Cl2N2S — CID 3064274

IUPAC5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline
SMILESClc1ccc(Sc2ccc(Cl)cc2NCCCN2CCCCC2)cc1
InChIInChI=1S/C20H24Cl2N2S/c21-16-5-8-18(9-6-16)25-20-10-7-17(22)15-19(20)23-11-4-14-24-12-2-1-3-13-24/h5-10,15,23H,1-4,11-14H2
InChIKeyYSCOMCHZEHJBCJ-UHFFFAOYSA-N
MW395.40 g/mol
LogP6.43
Rot. Bonds7

About 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline

5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline (PubChem CID 3064274) has the molecular formula C20H24Cl2N2S and a molecular weight of 395.40 g/mol. Its IUPAC name is 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline
PubChem CID3064274
Molecular FormulaC20H24Cl2N2S
Molecular Weight395.40 g/mol
Exact Mass394.10
IUPAC Name5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline
SMILESClc1ccc(Sc2ccc(Cl)cc2NCCCN2CCCCC2)cc1
InChIInChI=1S/C20H24Cl2N2S/c21-16-5-8-18(9-6-16)25-20-10-7-17(22)15-19(20)23-11-4-14-24-12-2-1-3-13-24/h5-10,15,23H,1-4,11-14H2
InChIKeyYSCOMCHZEHJBCJ-UHFFFAOYSA-N
XLogP6.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline?
The IUPAC name of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline (CID 3064274) is 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline.
What is the SMILES notation for 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline?
The canonical SMILES for 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline is Clc1ccc(Sc2ccc(Cl)cc2NCCCN2CCCCC2)cc1.
What is the InChIKey of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline?
The InChIKey is YSCOMCHZEHJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2S/c21-16-5-8-18(9-6-16)25-20-10-7-17(22)15-19(20)23-11-4-14-24-12-2-1-3-13-24/h5-10,15,23H,1-4,11-14H2.
What are the key properties of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline?
5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline has a molecular weight of 395.40 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline is sourced from PubChem (CID 3064274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).