1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C16H22N2O5S — CID 110796917

IUPAC1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O5S/c1-12(2)16(19)17-6-3-7-18(9-8-17)24(20,21)13-4-5-14-15(10-13)23-11-22-14/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyDPNHWKYVTTUEOQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.29
Rot. Bonds3

About 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110796917) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110796917
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O5S/c1-12(2)16(19)17-6-3-7-18(9-8-17)24(20,21)13-4-5-14-15(10-13)23-11-22-14/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyDPNHWKYVTTUEOQ-UHFFFAOYSA-N
XLogP1.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110811989
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762418
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110796917) is 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is DPNHWKYVTTUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-12(2)16(19)17-6-3-7-18(9-8-17)24(20,21)13-4-5-14-15(10-13)23-11-22-14/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 354.43 g/mol, XLogP of 1.29, 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)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110796917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).