1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone

C26H26N2O6S — CID 2577945

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C26H26N2O6S/c29-26(19-34-23-9-5-4-8-22(23)20-6-2-1-3-7-20)27-12-14-28(15-13-27)35(30,31)21-10-11-24-25(18-21)33-17-16-32-24/h1-11,18H,12-17,19H2
InChIKeyVVSDNIWWBILUKH-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone (PubChem CID 2577945) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
PubChem CID2577945
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C26H26N2O6S/c29-26(19-34-23-9-5-4-8-22(23)20-6-2-1-3-7-20)27-12-14-28(15-13-27)35(30,31)21-10-11-24-25(18-21)33-17-16-32-24/h1-11,18H,12-17,19H2
InChIKeyVVSDNIWWBILUKH-UHFFFAOYSA-N
XLogP3.04
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-2-(2-phenylphenoxy)ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone (CID 2577945) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone is O=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone?
The InChIKey is VVSDNIWWBILUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c29-26(19-34-23-9-5-4-8-22(23)20-6-2-1-3-7-20)27-12-14-28(15-13-27)35(30,31)21-10-11-24-25(18-21)33-17-16-32-24/h1-11,18H,12-17,19H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone has a molecular weight of 494.57 g/mol, XLogP of 3.04, 6 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]-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 2577945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).