[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone

C18H25Cl2N3O3S — CID 28559692

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C1
InChIInChI=1S/C18H25Cl2N3O3S/c1-27(25,26)23-6-2-3-15(13-23)18(24)22-9-7-21(8-10-22)12-14-4-5-16(19)11-17(14)20/h4-5,11,15H,2-3,6-10,12-13H2,1H3/t15-/m1/s1
InChIKeyUEFIIWWXZYPGCT-OAHLLOKOSA-N
MW434.39 g/mol
LogP2.31
Rot. Bonds4

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone (PubChem CID 28559692) has the molecular formula C18H25Cl2N3O3S and a molecular weight of 434.39 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
PubChem CID28559692
Molecular FormulaC18H25Cl2N3O3S
Molecular Weight434.39 g/mol
Exact Mass433.10
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C1
InChIInChI=1S/C18H25Cl2N3O3S/c1-27(25,26)23-6-2-3-15(13-23)18(24)22-9-7-21(8-10-22)12-14-4-5-16(19)11-17(14)20/h4-5,11,15H,2-3,6-10,12-13H2,1H3/t15-/m1/s1
InChIKeyUEFIIWWXZYPGCT-OAHLLOKOSA-N
XLogP2.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559695
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559694
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559689
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93492390
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094
(3S)-1-[(2,4-dichlorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 762813
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone (CID 28559692) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone is CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
The InChIKey is UEFIIWWXZYPGCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3S/c1-27(25,26)23-6-2-3-15(13-23)18(24)22-9-7-21(8-10-22)12-14-4-5-16(19)11-17(14)20/h4-5,11,15H,2-3,6-10,12-13H2,1H3/t15-/m1/s1.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone has a molecular weight of 434.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 28559692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).