1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone

C18H19Cl2N3O3S — CID 56581958

IUPAC1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H19Cl2N3O3S/c19-16-5-4-14(11-17(16)20)13-27(25,26)23-9-7-22(8-10-23)18(24)12-15-3-1-2-6-21-15/h1-6,11H,7-10,12-13H2
InChIKeyWZAQLSZUQQGCKQ-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 56581958) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID56581958
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Name1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H19Cl2N3O3S/c19-16-5-4-14(11-17(16)20)13-27(25,26)23-9-7-22(8-10-23)18(24)12-15-3-1-2-6-21-15/h1-6,11H,7-10,12-13H2
InChIKeyWZAQLSZUQQGCKQ-UHFFFAOYSA-N
XLogP2.61
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134010
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 56578801
2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521781
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
1-[4-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
CID 166403542
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-[4-[(1R)-2,2-dichlorocyclopropanecarbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 95769741
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56513256
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone (CID 56581958) is 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is WZAQLSZUQQGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c19-16-5-4-14(11-17(16)20)13-27(25,26)23-9-7-22(8-10-23)18(24)12-15-3-1-2-6-21-15/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 428.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 56581958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).