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

C18H26N2O5S — CID 18083948

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H26N2O5S/c1-2-3-4-5-18(21)19-8-10-20(11-9-19)26(22,23)15-6-7-16-17(14-15)25-13-12-24-16/h6-7,14H,2-5,8-13H2,1H3
InChIKeyOJIIGOZHGLQKIS-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.87
Rot. Bonds6

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

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one (PubChem CID 18083948) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one
PubChem CID18083948
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H26N2O5S/c1-2-3-4-5-18(21)19-8-10-20(11-9-19)26(22,23)15-6-7-16-17(14-15)25-13-12-24-16/h6-7,14H,2-5,8-13H2,1H3
InChIKeyOJIIGOZHGLQKIS-UHFFFAOYSA-N
XLogP1.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one (CID 18083948) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one is CCCCCC(=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]hexan-1-one?
The InChIKey is OJIIGOZHGLQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-2-3-4-5-18(21)19-8-10-20(11-9-19)26(22,23)15-6-7-16-17(14-15)25-13-12-24-16/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one has a molecular weight of 382.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]hexan-1-one is sourced from PubChem (CID 18083948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).