1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C18H26N2O5S — CID 24981235

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)17(21)19-7-9-20(10-8-19)26(22,23)14-5-6-15-16(13-14)25-12-4-11-24-15/h5-6,13H,4,7-12H2,1-3H3
InChIKeyAGLJWEPJTKBTAK-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.73
Rot. Bonds2

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 24981235) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID24981235
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)17(21)19-7-9-20(10-8-19)26(22,23)14-5-6-15-16(13-14)25-12-4-11-24-15/h5-6,13H,4,7-12H2,1-3H3
InChIKeyAGLJWEPJTKBTAK-UHFFFAOYSA-N
XLogP1.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 24981235) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AGLJWEPJTKBTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-18(2,3)17(21)19-7-9-20(10-8-19)26(22,23)14-5-6-15-16(13-14)25-12-4-11-24-15/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 382.48 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 24981235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).