1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C18H28ClN3O5S — CID 119762418

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-14(13-19-2)18(22)20-6-3-7-21(9-8-20)27(23,24)15-4-5-16-17(12-15)26-11-10-25-16;/h4-5,12,14,19H,3,6-11,13H2,1-2H3;1H
InChIKeyQTFSHPGXCGODHX-UHFFFAOYSA-N
MW433.96 g/mol
LogP0.96
Rot. Bonds5

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119762418) has the molecular formula C18H28ClN3O5S and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119762418
Molecular FormulaC18H28ClN3O5S
Molecular Weight433.96 g/mol
Exact Mass433.14
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-14(13-19-2)18(22)20-6-3-7-21(9-8-20)27(23,24)15-4-5-16-17(12-15)26-11-10-25-16;/h4-5,12,14,19H,3,6-11,13H2,1-2H3;1H
InChIKeyQTFSHPGXCGODHX-UHFFFAOYSA-N
XLogP0.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119678843
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
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
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
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-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119766137
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 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) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.Cl.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is QTFSHPGXCGODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S.ClH/c1-14(13-19-2)18(22)20-6-3-7-21(9-8-20)27(23,24)15-4-5-16-17(12-15)26-11-10-25-16;/h4-5,12,14,19H,3,6-11,13H2,1-2H3;1H.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119762418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).