1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one

C14H18N2O5S — CID 110817153

IUPAC1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H18N2O5S/c1-2-14(17)15-5-7-16(8-6-15)22(18,19)11-3-4-12-13(9-11)21-10-20-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNSZKWASAJDBVHI-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.66
Rot. Bonds3

About 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one

1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 110817153) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID110817153
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H18N2O5S/c1-2-14(17)15-5-7-16(8-6-15)22(18,19)11-3-4-12-13(9-11)21-10-20-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNSZKWASAJDBVHI-UHFFFAOYSA-N
XLogP0.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110811989
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
1-(1,3-benzodioxol-5-ylsulfonyl)-N,N-diethylpiperidine-4-carboxamide
CID 113005310
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one (CID 110817153) is 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is NSZKWASAJDBVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-2-14(17)15-5-7-16(8-6-15)22(18,19)11-3-4-12-13(9-11)21-10-20-12/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one?
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 326.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110817153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).