2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

C19H22N2O5S2 — CID 26978756

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)s1
InChIInChI=1S/C19H22N2O5S2/c1-14-2-5-19(27-14)28(23,24)21-8-6-20(7-9-21)18(22)13-15-3-4-16-17(12-15)26-11-10-25-16/h2-5,12H,6-11,13H2,1H3
InChIKeyINKPHAXDJAMDOF-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.90
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26978756) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26978756
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)s1
InChIInChI=1S/C19H22N2O5S2/c1-14-2-5-19(27-14)28(23,24)21-8-6-20(7-9-21)18(22)13-15-3-4-16-17(12-15)26-11-10-25-16/h2-5,12H,6-11,13H2,1H3
InChIKeyINKPHAXDJAMDOF-UHFFFAOYSA-N
XLogP1.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 33176973
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 24682687
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 38076700
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46566261
1-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110364906

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (CID 26978756) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)s1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is INKPHAXDJAMDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-14-2-5-19(27-14)28(23,24)21-8-6-20(7-9-21)18(22)13-15-3-4-16-17(12-15)26-11-10-25-16/h2-5,12H,6-11,13H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26978756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).