1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one

C15H20Cl2N2O4S — CID 55755579

IUPAC1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H20Cl2N2O4S/c1-23-10-2-3-15(20)18-6-8-19(9-7-18)24(21,22)12-4-5-13(16)14(17)11-12/h4-5,11H,2-3,6-10H2,1H3
InChIKeyJAYRGFXQBIVPDJ-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.25
Rot. Bonds6

About 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one (PubChem CID 55755579) has the molecular formula C15H20Cl2N2O4S and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
PubChem CID55755579
Molecular FormulaC15H20Cl2N2O4S
Molecular Weight395.31 g/mol
Exact Mass394.05
IUPAC Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H20Cl2N2O4S/c1-23-10-2-3-15(20)18-6-8-19(9-7-18)24(21,22)12-4-5-13(16)14(17)11-12/h4-5,11H,2-3,6-10H2,1H3
InChIKeyJAYRGFXQBIVPDJ-UHFFFAOYSA-N
XLogP2.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one (CID 55755579) is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one?
The InChIKey is JAYRGFXQBIVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4S/c1-23-10-2-3-15(20)18-6-8-19(9-7-18)24(21,22)12-4-5-13(16)14(17)11-12/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one?
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one has a molecular weight of 395.31 g/mol, XLogP of 2.25, 6 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)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 55755579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).