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

C23H28N2O5S — CID 43035969

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O5S/c26-23(25-13-11-24(12-14-25)10-8-19-4-2-1-3-5-19)9-17-31(27,28)20-6-7-21-22(18-20)30-16-15-29-21/h1-7,18H,8-17H2
InChIKeySLEPBKLJGMTISW-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.01
Rot. Bonds7

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 43035969) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID43035969
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O5S/c26-23(25-13-11-24(12-14-25)10-8-19-4-2-1-3-5-19)9-17-31(27,28)20-6-7-21-22(18-20)30-16-15-29-21/h1-7,18H,8-17H2
InChIKeySLEPBKLJGMTISW-UHFFFAOYSA-N
XLogP2.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-phenylpropanamide
CID 43000811
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide
CID 34284353
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
CID 119638301
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 136553253
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (CID 43035969) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is SLEPBKLJGMTISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c26-23(25-13-11-24(12-14-25)10-8-19-4-2-1-3-5-19)9-17-31(27,28)20-6-7-21-22(18-20)30-16-15-29-21/h1-7,18H,8-17H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 444.55 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 43035969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).