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

C18H24N2O5S — CID 110347021

IUPAC[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O5S/c21-18(14-4-2-1-3-5-14)19-8-10-20(11-9-19)26(22,23)15-6-7-16-17(12-15)25-13-24-16/h6-7,12,14H,1-5,8-11,13H2
InChIKeyRDULOLGBFQPGGI-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.83
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone (PubChem CID 110347021) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
PubChem CID110347021
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O5S/c21-18(14-4-2-1-3-5-14)19-8-10-20(11-9-19)26(22,23)15-6-7-16-17(12-15)25-13-24-16/h6-7,12,14H,1-5,8-11,13H2
InChIKeyRDULOLGBFQPGGI-UHFFFAOYSA-N
XLogP1.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 9496635
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 16595458
[1-[4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50825012

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone (CID 110347021) is [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is RDULOLGBFQPGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c21-18(14-4-2-1-3-5-14)19-8-10-20(11-9-19)26(22,23)15-6-7-16-17(12-15)25-13-24-16/h6-7,12,14H,1-5,8-11,13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 380.47 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 110347021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).