1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine

C28H25Cl3N2S — CID 143508555

IUPAC1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine
SMILESClc1ccc(N2CC(CNSc3cccc4ccccc34)CCC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H25Cl3N2S/c29-21-9-12-23(13-10-21)33-18-19(8-15-27(33)25-14-11-22(30)16-26(25)31)17-32-34-28-7-3-5-20-4-1-2-6-24(20)28/h1-7,9-14,16,19,27,32H,8,15,17-18H2
InChIKeyHWSZPJXHLNSOMF-UHFFFAOYSA-N
MW527.95 g/mol
LogP9.05
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine

1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine (PubChem CID 143508555) has the molecular formula C28H25Cl3N2S and a molecular weight of 527.95 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine
PubChem CID143508555
Molecular FormulaC28H25Cl3N2S
Molecular Weight527.95 g/mol
Exact Mass526.08
IUPAC Name1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine
SMILESClc1ccc(N2CC(CNSc3cccc4ccccc34)CCC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H25Cl3N2S/c29-21-9-12-23(13-10-21)33-18-19(8-15-27(33)25-14-11-22(30)16-26(25)31)17-32-34-28-7-3-5-20-4-1-2-6-24(20)28/h1-7,9-14,16,19,27,32H,8,15,17-18H2
InChIKeyHWSZPJXHLNSOMF-UHFFFAOYSA-N
XLogP9.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine (CID 143508555) is 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine is Clc1ccc(N2CC(CNSc3cccc4ccccc34)CCC2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine?
The InChIKey is HWSZPJXHLNSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N2S/c29-21-9-12-23(13-10-21)33-18-19(8-15-27(33)25-14-11-22(30)16-26(25)31)17-32-34-28-7-3-5-20-4-1-2-6-24(20)28/h1-7,9-14,16,19,27,32H,8,15,17-18H2.
What are the key properties of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine?
1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine has a molecular weight of 527.95 g/mol, XLogP of 9.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine is sourced from PubChem (CID 143508555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).