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

C20H25Cl3N2S — CID 3048632

IUPAC4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride
SMILESCl.Clc1ccc(Sc2cc(Cl)ccc2NCCCN2CCCCC2)cc1
InChIInChI=1S/C20H24Cl2N2S.ClH/c21-16-5-8-18(9-6-16)25-20-15-17(22)7-10-19(20)23-11-4-14-24-12-2-1-3-13-24;/h5-10,15,23H,1-4,11-14H2;1H
InChIKeyKETJZVQYVUKNHG-UHFFFAOYSA-N
MW431.86 g/mol
LogP6.85
Rot. Bonds7

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

4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride (PubChem CID 3048632) has the molecular formula C20H25Cl3N2S and a molecular weight of 431.86 g/mol. Its IUPAC name is 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride
PubChem CID3048632
Molecular FormulaC20H25Cl3N2S
Molecular Weight431.86 g/mol
Exact Mass430.08
IUPAC Name4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride
SMILESCl.Clc1ccc(Sc2cc(Cl)ccc2NCCCN2CCCCC2)cc1
InChIInChI=1S/C20H24Cl2N2S.ClH/c21-16-5-8-18(9-6-16)25-20-15-17(22)7-10-19(20)23-11-4-14-24-12-2-1-3-13-24;/h5-10,15,23H,1-4,11-14H2;1H
InChIKeyKETJZVQYVUKNHG-UHFFFAOYSA-N
XLogP6.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.86
LogP ≤ 56.85
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 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride?
The IUPAC name of 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride (CID 3048632) is 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride.
What is the SMILES notation for 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride?
The canonical SMILES for 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride is Cl.Clc1ccc(Sc2cc(Cl)ccc2NCCCN2CCCCC2)cc1.
What is the InChIKey of 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride?
The InChIKey is KETJZVQYVUKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2S.ClH/c21-16-5-8-18(9-6-16)25-20-15-17(22)7-10-19(20)23-11-4-14-24-12-2-1-3-13-24;/h5-10,15,23H,1-4,11-14H2;1H.
What are the key properties of 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride?
4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride has a molecular weight of 431.86 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline;hydrochloride is sourced from PubChem (CID 3048632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).