1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane

C9H19BrN2O3S — CID 83083609

IUPAC1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C9H19BrN2O3S/c1-15-8-7-11-3-2-4-12(6-5-11)16(13,14)9-10/h2-9H2,1H3
InChIKeyJOFAILJVGKEESF-UHFFFAOYSA-N
MW315.23 g/mol
LogP0.32
Rot. Bonds5

About 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane

1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane (PubChem CID 83083609) has the molecular formula C9H19BrN2O3S and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
PubChem CID83083609
Molecular FormulaC9H19BrN2O3S
Molecular Weight315.23 g/mol
Exact Mass314.03
IUPAC Name1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C9H19BrN2O3S/c1-15-8-7-11-3-2-4-12(6-5-11)16(13,14)9-10/h2-9H2,1H3
InChIKeyJOFAILJVGKEESF-UHFFFAOYSA-N
XLogP0.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-4-(2-methoxyethyl)-1,4-diazepane
CID 64587097
2-[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 63310144
1-(2-methoxyethyl)-4-piperazin-1-ylsulfonyl-1,4-diazepane
CID 61254572
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63289792
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 60960310
1-(2-methoxyethyl)-4-propyl-1,4-diazepane
CID 157028655
1-(2-methoxyethyl)azocane
CID 47014834
ethane;1-(2-methoxyethyl)pyrrolidine;1-(3-methoxypropyl)pyrrolidine
CID 143723108
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 103299683
methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
CID 83084878
4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55010068
5-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 55010115

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane?
The IUPAC name of 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane (CID 83083609) is 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane.
What is the SMILES notation for 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane?
The canonical SMILES for 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane is COCCN1CCCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane?
The InChIKey is JOFAILJVGKEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrN2O3S/c1-15-8-7-11-3-2-4-12(6-5-11)16(13,14)9-10/h2-9H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane?
1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane has a molecular weight of 315.23 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane is sourced from PubChem (CID 83083609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).