1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one

C23H28N2O6S — CID 2516204

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H28N2O6S/c1-18-4-2-5-19(16-18)29-13-3-6-23(26)24-9-11-25(12-10-24)32(27,28)20-7-8-21-22(17-20)31-15-14-30-21/h2,4-5,7-8,16-17H,3,6,9-15H2,1H3
InChIKeyWXWKGPCUXWJWLF-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.46
Rot. Bonds7

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one (PubChem CID 2516204) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
PubChem CID2516204
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H28N2O6S/c1-18-4-2-5-19(16-18)29-13-3-6-23(26)24-9-11-25(12-10-24)32(27,28)20-7-8-21-22(17-20)31-15-14-30-21/h2,4-5,7-8,16-17H,3,6,9-15H2,1H3
InChIKeyWXWKGPCUXWJWLF-UHFFFAOYSA-N
XLogP2.46
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one (CID 2516204) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one is Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The InChIKey is WXWKGPCUXWJWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-18-4-2-5-19(16-18)29-13-3-6-23(26)24-9-11-25(12-10-24)32(27,28)20-7-8-21-22(17-20)31-15-14-30-21/h2,4-5,7-8,16-17H,3,6,9-15H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one has a molecular weight of 460.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one is sourced from PubChem (CID 2516204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).