1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine

C23H28Cl3N3O2S — CID 46230016

IUPAC1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C23H28Cl3N3O2S/c1-32(30,31)28-12-10-27(11-13-28)15-17-2-9-23(21-8-5-19(25)14-22(21)26)29(16-17)20-6-3-18(24)4-7-20/h3-8,14,17,23H,2,9-13,15-16H2,1H3/t17-,23-/m0/s1
InChIKeyBICGDHPZYSFRLM-SBUREZEXSA-N
MW516.92 g/mol
LogP5.18
Rot. Bonds5

About 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine

1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine (PubChem CID 46230016) has the molecular formula C23H28Cl3N3O2S and a molecular weight of 516.92 g/mol. Its IUPAC name is 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine
PubChem CID46230016
Molecular FormulaC23H28Cl3N3O2S
Molecular Weight516.92 g/mol
Exact Mass515.10
IUPAC Name1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C23H28Cl3N3O2S/c1-32(30,31)28-12-10-27(11-13-28)15-17-2-9-23(21-8-5-19(25)14-22(21)26)29(16-17)20-6-3-18(24)4-7-20/h3-8,14,17,23H,2,9-13,15-16H2,1H3/t17-,23-/m0/s1
InChIKeyBICGDHPZYSFRLM-SBUREZEXSA-N
XLogP5.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine (CID 46230016) is 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine?
The InChIKey is BICGDHPZYSFRLM-SBUREZEXSA-N. The full InChI is InChI=1S/C23H28Cl3N3O2S/c1-32(30,31)28-12-10-27(11-13-28)15-17-2-9-23(21-8-5-19(25)14-22(21)26)29(16-17)20-6-3-18(24)4-7-20/h3-8,14,17,23H,2,9-13,15-16H2,1H3/t17-,23-/m0/s1.
What are the key properties of 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine?
1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine has a molecular weight of 516.92 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 46230016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).