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

C17H22N2O6S — CID 9496625

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H22N2O6S/c1-13(20)2-5-17(21)18-6-8-19(9-7-18)26(22,23)14-3-4-15-16(12-14)25-11-10-24-15/h3-4,12H,2,5-11H2,1H3
InChIKeyBYEZDKSHFDKELV-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.66
Rot. Bonds5

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

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione (PubChem CID 9496625) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
PubChem CID9496625
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H22N2O6S/c1-13(20)2-5-17(21)18-6-8-19(9-7-18)26(22,23)14-3-4-15-16(12-14)25-11-10-24-15/h3-4,12H,2,5-11H2,1H3
InChIKeyBYEZDKSHFDKELV-UHFFFAOYSA-N
XLogP0.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione with MolForge

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 9496635
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
(3aR,7aR)-2-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51531176
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55445981
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 24566462

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione (CID 9496625) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)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]pentane-1,4-dione?
The InChIKey is BYEZDKSHFDKELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-13(20)2-5-17(21)18-6-8-19(9-7-18)26(22,23)14-3-4-15-16(12-14)25-11-10-24-15/h3-4,12H,2,5-11H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione has a molecular weight of 382.44 g/mol, XLogP of 0.66, 5 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]pentane-1,4-dione is sourced from PubChem (CID 9496625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).